(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide

C32H51N9O11 — CID 175891385

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide (PubChem CID 175891385) has the molecular formula C32H51N9O11 and a molecular weight of 737.81 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide
• PubChem CID: 175891385
• Molecular Formula: C32H51N9O11
• Molecular Weight: 737.81 g/mol
• Exact Mass: 737.37
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C32H51N9O11/c1-15(2)13-22(29(47)37-21(11-12-24(33)44)28(46)36-19-7-9-20(10-8-19)41(51)52)38-32(50)26(16(3)4)40-27(45)17(5)35-30(48)23(14-42)39-31(49)25(34)18(6)43/h7-10,15-18,21-23,25-26,42-43H,11-14,34H2,1-6H3,(H2,33,44)(H,35,48)(H,36,46)(H,37,47)(H,38,50)(H,39,49)(H,40,45)/t17-,18+,21-,22-,23-,25-,26-/m0/s1
• InChIKey: XFASONBCQRAAQG-KSDVDEECSA-N
• XLogP: -2.35
• TPSA: 327.31 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	737.81
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

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 (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide (CID 175891385) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide?

The InChIKey is XFASONBCQRAAQG-KSDVDEECSA-N. The full InChI is InChI=1S/C32H51N9O11/c1-15(2)13-22(29(47)37-21(11-12-24(33)44)28(46)36-19-7-9-20(10-8-19)41(51)52)38-32(50)26(16(3)4)40-27(45)17(5)35-30(48)23(14-42)39-31(49)25(34)18(6)43/h7-10,15-18,21-23,25-26,42-43H,11-14,34H2,1-6H3,(H2,33,44)(H,35,48)(H,36,46)(H,37,47)(H,38,50)(H,39,49)(H,40,45)/t17-,18+,21-,22-,23-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide has a molecular weight of 737.81 g/mol, XLogP of -2.35, 21 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-N-(4-nitrophenyl)pentanediamide is sourced from PubChem (CID 175891385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).