(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid

C38H64N8O8 — CID 73346899

About (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 73346899) has the molecular formula C38H64N8O8 and a molecular weight of 760.98 g/mol. Its IUPAC name is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid
• PubChem CID: 73346899
• Molecular Formula: C38H64N8O8
• Molecular Weight: 760.98 g/mol
• Exact Mass: 760.48
• IUPAC Name: (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)N(CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN
• InChI: InChI=1S/C38H64N8O8/c1-5-25(4)46(23-33(48)42-31(38(53)54)21-24(2)3)37(52)30(22-26-14-16-27(47)17-15-26)44-35(50)32-13-10-20-45(32)36(51)29(12-7-9-19-40)43-34(49)28(41)11-6-8-18-39/h14-17,24-25,28-32,47H,5-13,18-23,39-41H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,53,54)/t25-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: KNEWTNBHAKVQEX-YBEDAUBBSA-N
• XLogP: 0.72
• TPSA: 263.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.98
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid (CID 73346899) is (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid is CC[C@H](C)N(CC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN.

What is the InChIKey of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid?

The InChIKey is KNEWTNBHAKVQEX-YBEDAUBBSA-N. The full InChI is InChI=1S/C38H64N8O8/c1-5-25(4)46(23-33(48)42-31(38(53)54)21-24(2)3)37(52)30(22-26-14-16-27(47)17-15-26)44-35(50)32-13-10-20-45(32)36(51)29(12-7-9-19-40)43-34(49)28(41)11-6-8-18-39/h14-17,24-25,28-32,47H,5-13,18-23,39-41H2,1-4H3,(H,42,48)(H,43,49)(H,44,50)(H,53,54)/t25-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid?

(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 760.98 g/mol, XLogP of 0.72, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]-[(2S)-butan-2-yl]amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 73346899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).