(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

C37H57N9O15 — CID 10123661

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (PubChem CID 10123661) has the molecular formula C37H57N9O15 and a molecular weight of 867.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
• PubChem CID: 10123661
• Molecular Formula: C37H57N9O15
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.40
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C37H57N9O15/c1-19(2)12-23(33(56)42-22(10-6-7-11-38)32(55)44-25(37(60)61)15-30(52)53)43-35(58)26(17-47)46-36(59)27(18-48)45-34(57)24(13-20-8-4-3-5-9-20)41-28(49)16-40-31(54)21(39)14-29(50)51/h3-5,8-9,19,21-27,47-48H,6-7,10-18,38-39H2,1-2H3,(H,40,54)(H,41,49)(H,42,56)(H,43,58)(H,44,55)(H,45,57)(H,46,59)(H,50,51)(H,52,53)(H,60,61)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
• InChIKey: JZNVPDWSOIJEIX-DUJSLOSMSA-N
• XLogP: -5.22
• TPSA: 408.10 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	-5.22
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid (CID 10123661) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

The InChIKey is JZNVPDWSOIJEIX-DUJSLOSMSA-N. The full InChI is InChI=1S/C37H57N9O15/c1-19(2)12-23(33(56)42-22(10-6-7-11-38)32(55)44-25(37(60)61)15-30(52)53)43-35(58)26(17-47)46-36(59)27(18-48)45-34(57)24(13-20-8-4-3-5-9-20)41-28(49)16-40-31(54)21(39)14-29(50)51/h3-5,8-9,19,21-27,47-48H,6-7,10-18,38-39H2,1-2H3,(H,40,54)(H,41,49)(H,42,56)(H,43,58)(H,44,55)(H,45,57)(H,46,59)(H,50,51)(H,52,53)(H,60,61)/t21-,22-,23-,24-,25-,26-,27-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid has a molecular weight of 867.91 g/mol, XLogP of -5.22, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-amino-3-carboxypropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]butanedioic acid is sourced from PubChem (CID 10123661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).