(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

C39H60N6O12 — CID 502992

About (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (PubChem CID 502992) has the molecular formula C39H60N6O12 and a molecular weight of 804.94 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 502992
• Molecular Formula: C39H60N6O12
• Molecular Weight: 804.94 g/mol
• Exact Mass: 804.43
• IUPAC Name: (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C39H60N6O12/c1-8-23(6)33(43-38(55)34(22(4)5)44(7)30(48)14-12-24-11-13-28(46)29(47)18-24)37(54)41-25(19-31(49)45-15-9-10-16-45)35(52)40-26(20-32(50)51)36(53)42-27(39(56)57)17-21(2)3/h11,13,18,21-23,25-27,33-34,46-47H,8-10,12,14-17,19-20H2,1-7H3,(H,40,52)(H,41,54)(H,42,53)(H,43,55)(H,50,51)(H,56,57)/t23-,25-,26-,27-,33-,34-/m0/s1
• InChIKey: HPXXTCJOCQXKJW-WPPNMVNMSA-N
• XLogP: 1.12
• TPSA: 272.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.94
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid (CID 502992) is (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)CCc1ccc(O)c(O)c1)C(=O)N[C@@H](CC(=O)N1CCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

The InChIKey is HPXXTCJOCQXKJW-WPPNMVNMSA-N. The full InChI is InChI=1S/C39H60N6O12/c1-8-23(6)33(43-38(55)34(22(4)5)44(7)30(48)14-12-24-11-13-28(46)29(47)18-24)37(54)41-25(19-31(49)45-15-9-10-16-45)35(52)40-26(20-32(50)51)36(53)42-27(39(56)57)17-21(2)3/h11,13,18,21-23,25-27,33-34,46-47H,8-10,12,14-17,19-20H2,1-7H3,(H,40,52)(H,41,54)(H,42,53)(H,43,55)(H,50,51)(H,56,57)/t23-,25-,26-,27-,33-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid has a molecular weight of 804.94 g/mol, XLogP of 1.12, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[3-(3,4-dihydroxyphenyl)propanoyl-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-oxo-4-pyrrolidin-1-ylbutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 502992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).