N-tert-butyl-1-[[4-oxidanyl-2-(phenylmethyl)pentanoyl]amino]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide hydrate

Systemtic Name: N-tert-butyl-1-[[4-oxidanyl-2-(phenylmethyl)pentanoyl]amino]-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide hydrate Openeye Name: 1-[(2-benzyl-4-hydroxy-pentanoyl)amino]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide hydrate CAS Name: N-tert-butyl-1-[[4-hydroxy-1-oxo-2-(phenylmethyl)pentyl]amino]-4-(3-pyridinylmethyl)-2-piperazinecarboxamide hydrate IUPAC Name: 1-[(2-benzyl-4-hydroxypentanoyl)amino]-N-tert-butyl-4-(pyridin-3-ylmethyl)piperazine-2-carboxamide hydrate Traditional Name: 1-[(2-benzyl-4-hydroxy-pentanoyl)amino]-N-tert-butyl-4-(3-pyridylmethyl)piperazine-2-carboxamide hydrate Formula: C27H41N5O4 MolecularWeight: 499.64554

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Descriptors Computed from Structure

Canonical SMILES:

CC(CC(CC1=CC=CC=C1)C(=O)NN2CCN(CC2C(=O)NC(C)(C)C)CC3=CN=CC=C3)O.O

Isomeric SMILES

CC(CC(CC1=CC=CC=C1)C(=O)NN2CCN(CC2C(=O)NC(C)(C)C)CC3=CN=CC=C3)O.O

InChI

InChI=1S/C27H39N5O3.H2O/c1-20(33)15-23(16-21-9-6-5-7-10-21)25(34)30-32-14-13-31(18-22-11-8-12-28-17-22)19-24(32)26(35)29-27(2,3)4;/h5-12,17,20,23-24,33H,13-16,18-19H2,1-4H3,(H,29,35)(H,30,34);1H2