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[(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)ethanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)ethanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

Systemtic Name:[(3R,5S)-5-[[1,2-bis(oxidanylidene)-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)ethanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Openeye Name:[(3R,5S)-5-[1-[2-(allylamino)-2-oxo-acetyl]butylcarbamoyl]-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
CAS Name:3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-1-[(2S)-2-[[[[1-(tert-butylsulfonylmethyl)cyclohexyl]amino]-oxomethyl]amino]-2-(1-methylcyclohexyl)-1-oxoethyl]-5-[[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]amino]-oxomethyl]-3-pyrrolidinyl] ester
IUPAC Name:[(3R,5S)-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]-5-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Traditional Name:3,4-dihydro-1H-isoquinoline-2-carboxylic acid [(3R,5S)-5-[1-[2-(allylamino)-2-keto-acetyl]butylcarbamoyl]-1-[(2S)-2-[[1-(tert-butylsulfonylmethyl)cyclohexyl]carbamoylamino]-2-(1-methylcyclohexyl)acetyl]pyrrolidin-3-yl] ester
Formula: C45H68N6O9S
MolecularWeight: 869.12122
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Descriptors Computed from Structure

Canonical SMILES:

CCCC(C(=O)C(=O)NCC=C)NC(=O)C1CC(CN1C(=O)C(C2(CCCCC2)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)OC(=O)N4CCC5=CC=CC=C5C4


Isomeric SMILES

CCCC(C(=O)C(=O)NCC=C)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C2(CCCCC2)C)NC(=O)NC3(CCCCC3)CS(=O)(=O)C(C)(C)C)OC(=O)N4CCC5=CC=CC=C5C4


InChI

InChI=1S/C45H68N6O9S/c1-7-17-34(36(52)39(54)46-25-8-2)47-38(53)35-27-33(60-42(57)50-26-20-31-18-11-12-19-32(31)28-50)29-51(35)40(55)37(44(6)21-13-9-14-22-44)48-41(56)49-45(23-15-10-16-24-45)30-61(58,59)43(3,4)5/h8,11-12,18-19,33-35,37H,2,7,9-10,13-17,20-30H2,1,3-6H3,(H,46,54)(H,47,53)(H2,48,49,56)/t33-,34?,35+,37-/m1/s1


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