(2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid

C31H52N8O8 — CID 11331303

About (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid

(2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid (PubChem CID 11331303) has the molecular formula C31H52N8O8 and a molecular weight of 664.81 g/mol. Its IUPAC name is (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid
• PubChem CID: 11331303
• Molecular Formula: C31H52N8O8
• Molecular Weight: 664.81 g/mol
• Exact Mass: 664.39
• IUPAC Name: (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C31H52N8O8/c1-18(2)16-23(28(44)35-14-6-4-5-9-25(42)39-26(19(3)40)30(46)47)38-29(45)24(17-20-10-12-21(41)13-11-20)37-27(43)22(32)8-7-15-36-31(33)34/h10-13,18-19,22-24,26,40-41H,4-9,14-17,32H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H,39,42)(H,46,47)(H4,33,34,36)/t19-,22+,23+,24+,26+/m1/s1
• InChIKey: AKECVQGFJSEXFW-OEAPKWIVSA-N
• XLogP: -1.04
• TPSA: 284.58 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.81
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid?

The IUPAC name of (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid (CID 11331303) is (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid.

What is the SMILES notation for (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid?

The canonical SMILES for (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCCCCCC(=O)N[C@H](C(=O)O)[C@@H](C)O.

What is the InChIKey of (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid?

The InChIKey is AKECVQGFJSEXFW-OEAPKWIVSA-N. The full InChI is InChI=1S/C31H52N8O8/c1-18(2)16-23(28(44)35-14-6-4-5-9-25(42)39-26(19(3)40)30(46)47)38-29(45)24(17-20-10-12-21(41)13-11-20)37-27(43)22(32)8-7-15-36-31(33)34/h10-13,18-19,22-24,26,40-41H,4-9,14-17,32H2,1-3H3,(H,35,44)(H,37,43)(H,38,45)(H,39,42)(H,46,47)(H4,33,34,36)/t19-,22+,23+,24+,26+/m1/s1.

What are the key properties of (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid?

(2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid has a molecular weight of 664.81 g/mol, XLogP of -1.04, 22 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-2-[6-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 11331303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).