(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C33H62N10O12 — CID 15983392

About (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 15983392) has the molecular formula C33H62N10O12 and a molecular weight of 790.92 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 15983392
• Molecular Formula: C33H62N10O12
• Molecular Weight: 790.92 g/mol
• Exact Mass: 790.45
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O
• InChI: InChI=1S/C33H62N10O12/c1-17(2)13-23(33(54)55)41-31(52)21(9-5-7-11-34)39-25(47)14-37-29(50)24(16-45)42-27(48)18(3)38-30(51)22(10-6-8-12-35)40-32(53)26(19(4)46)43-28(49)20(36)15-44/h17-24,26,44-46H,5-16,34-36H2,1-4H3,(H,37,50)(H,38,51)(H,39,47)(H,40,53)(H,41,52)(H,42,48)(H,43,49)(H,54,55)/t18-,19+,20-,21-,22-,23-,24-,26-/m0/s1
• InChIKey: DJGJUONNQMGGGG-VGZRSWHLSA-N
• XLogP: -5.89
• TPSA: 379.75 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 28
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	790.92
LogP ≤ 5	-5.89
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-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 15983392) is (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CO)[C@@H](C)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is DJGJUONNQMGGGG-VGZRSWHLSA-N. The full InChI is InChI=1S/C33H62N10O12/c1-17(2)13-23(33(54)55)41-31(52)21(9-5-7-11-34)39-25(47)14-37-29(50)24(16-45)42-27(48)18(3)38-30(51)22(10-6-8-12-35)40-32(53)26(19(4)46)43-28(49)20(36)15-44/h17-24,26,44-46H,5-16,34-36H2,1-4H3,(H,37,50)(H,38,51)(H,39,47)(H,40,53)(H,41,52)(H,42,48)(H,43,49)(H,54,55)/t18-,19+,20-,21-,22-,23-,24-,26-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 790.92 g/mol, XLogP of -5.89, 28 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-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 15983392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).