(2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

C32H46N8O9 — CID 163601812

About (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide

(2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (PubChem CID 163601812) has the molecular formula C32H46N8O9 and a molecular weight of 686.77 g/mol. Its IUPAC name is (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• PubChem CID: 163601812
• Molecular Formula: C32H46N8O9
• Molecular Weight: 686.77 g/mol
• Exact Mass: 686.34
• IUPAC Name: (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
• SMILES: NCCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(N)=O
• InChI: InChI=1S/C32H46N8O9/c33-15-7-6-11-23(38-26(42)12-5-2-8-16-40-29(45)13-14-30(40)46)31(47)36-19-28(44)39-24(17-22-9-3-1-4-10-22)32(48)35-18-27(43)37-21-49-20-25(34)41/h1,3-4,9-10,13-14,23-24H,2,5-8,11-12,15-21,33H2,(H2,34,41)(H,35,48)(H,36,47)(H,37,43)(H,38,42)(H,39,44)/t23-,24-/m0/s1
• InChIKey: GYHFOPCOILFKFH-ZEQRLZLVSA-N
• XLogP: -2.38
• TPSA: 261.22 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.77
LogP ≤ 5	-2.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide (CID 163601812) is (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide.

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

The canonical SMILES for (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is NCCCC[C@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCOCC(N)=O.

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

The InChIKey is GYHFOPCOILFKFH-ZEQRLZLVSA-N. The full InChI is InChI=1S/C32H46N8O9/c33-15-7-6-11-23(38-26(42)12-5-2-8-16-40-29(45)13-14-30(40)46)31(47)36-19-28(44)39-24(17-22-9-3-1-4-10-22)32(48)35-18-27(43)37-21-49-20-25(34)41/h1,3-4,9-10,13-14,23-24H,2,5-8,11-12,15-21,33H2,(H2,34,41)(H,35,48)(H,36,47)(H,37,43)(H,38,42)(H,39,44)/t23-,24-/m0/s1.

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

(2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide has a molecular weight of 686.77 g/mol, XLogP of -2.38, 24 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[2-[[(2S)-1-[[2-[(2-amino-2-oxoethoxy)methylamino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide is sourced from PubChem (CID 163601812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).