N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide

C34H53N7O9 — CID 134409147

About N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide

N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide (PubChem CID 134409147) has the molecular formula C34H53N7O9 and a molecular weight of 703.84 g/mol. Its IUPAC name is N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
• PubChem CID: 134409147
• Molecular Formula: C34H53N7O9
• Molecular Weight: 703.84 g/mol
• Exact Mass: 703.39
• IUPAC Name: N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
• SMILES: CCC(C)(CC)C1CC(O)N(CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCC(N)=O)C1=O
• InChI: InChI=1S/C34H53N7O9/c1-4-34(3,5-2)24-17-31(47)41(33(24)49)15-11-7-10-14-27(43)36-18-28(44)37-20-30(46)40-25(16-23-12-8-6-9-13-23)32(48)38-19-29(45)39-22-50-21-26(35)42/h6,8-9,12-13,24-25,31,47H,4-5,7,10-11,14-22H2,1-3H3,(H2,35,42)(H,36,43)(H,37,44)(H,38,48)(H,39,45)(H,40,46)/t24?,25-,31?/m0/s1
• InChIKey: PTLZOXZPYVUVHM-VLZHVJMGSA-N
• XLogP: -0.81
• TPSA: 238.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 23
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.84
LogP ≤ 5	-0.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide (CID 134409147) is N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide is CCC(C)(CC)C1CC(O)N(CCCCCC(=O)NCC(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCOCC(N)=O)C1=O.

What is the InChIKey of N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?

The InChIKey is PTLZOXZPYVUVHM-VLZHVJMGSA-N. The full InChI is InChI=1S/C34H53N7O9/c1-4-34(3,5-2)24-17-31(47)41(33(24)49)15-11-7-10-14-27(43)36-18-28(44)37-20-30(46)40-25(16-23-12-8-6-9-13-23)32(48)38-19-29(45)39-22-50-21-26(35)42/h6,8-9,12-13,24-25,31,47H,4-5,7,10-11,14-22H2,1-3H3,(H2,35,42)(H,36,43)(H,37,44)(H,38,48)(H,39,45)(H,40,46)/t24?,25-,31?/m0/s1.

What are the key properties of N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?

N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide has a molecular weight of 703.84 g/mol, XLogP of -0.81, 23 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[5-hydroxy-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 134409147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).