5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

C38H63N7O8 — CID 70331083

About 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid

5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70331083) has the molecular formula C38H63N7O8 and a molecular weight of 745.96 g/mol. Its IUPAC name is 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 70331083
• Molecular Formula: C38H63N7O8
• Molecular Weight: 745.96 g/mol
• Exact Mass: 745.47
• IUPAC Name: 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
• SMILES: C=C(NC(CN[C@@H](C)C(=O)NC(C(=O)NCc1cccc([N+](=O)[O-])c1)C(C)C)CC(C)C)[C@H](CCC)NC(=O)C(NC(=O)CCCC(=O)O)[C@@H](C)CC
• InChI: InChI=1S/C38H63N7O8/c1-10-14-31(42-38(51)35(25(7)11-2)43-32(46)17-13-18-33(47)48)26(8)41-29(19-23(3)4)22-39-27(9)36(49)44-34(24(5)6)37(50)40-21-28-15-12-16-30(20-28)45(52)53/h12,15-16,20,23-25,27,29,31,34-35,39,41H,8,10-11,13-14,17-19,21-22H2,1-7,9H3,(H,40,50)(H,42,51)(H,43,46)(H,44,49)(H,47,48)/t25-,27-,29?,31-,34?,35?/m0/s1
• InChIKey: HZCRGPLPGZXJGS-WURNMJPXSA-N
• XLogP: 3.92
• TPSA: 220.90 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.96
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid (CID 70331083) is 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is C=C(NC(CN[C@@H](C)C(=O)NC(C(=O)NCc1cccc([N+](=O)[O-])c1)C(C)C)CC(C)C)[C@H](CCC)NC(=O)C(NC(=O)CCCC(=O)O)[C@@H](C)CC.

What is the InChIKey of 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is HZCRGPLPGZXJGS-WURNMJPXSA-N. The full InChI is InChI=1S/C38H63N7O8/c1-10-14-31(42-38(51)35(25(7)11-2)43-32(46)17-13-18-33(47)48)26(8)41-29(19-23(3)4)22-39-27(9)36(49)44-34(24(5)6)37(50)40-21-28-15-12-16-30(20-28)45(52)53/h12,15-16,20,23-25,27,29,31,34-35,39,41H,8,10-11,13-14,17-19,21-22H2,1-7,9H3,(H,40,50)(H,42,51)(H,43,46)(H,44,49)(H,47,48)/t25-,27-,29?,31-,34?,35?/m0/s1.

What are the key properties of 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid?

5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 745.96 g/mol, XLogP of 3.92, 26 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(3S)-3-methyl-1-[[(3S)-2-[[4-methyl-1-[[(2S)-1-[[3-methyl-1-[(3-nitrophenyl)methylamino]-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]pentan-2-yl]amino]hex-1-en-3-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70331083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).