6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

C27H40N6O7 — CID 18253480

About 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (PubChem CID 18253480) has the molecular formula C27H40N6O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• PubChem CID: 18253480
• Molecular Formula: C27H40N6O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.30
• IUPAC Name: 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
• SMILES: CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C27H40N6O7/c1-3-15(2)23(26(38)31-20(27(39)40)10-6-7-11-28)33-25(37)21(32-24(36)18(29)13-22(34)35)12-16-14-30-19-9-5-4-8-17(16)19/h4-5,8-9,14-15,18,20-21,23,30H,3,6-7,10-13,28-29H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40)
• InChIKey: DHUDNOPJTUVXSP-UHFFFAOYSA-N
• XLogP: 0.23
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	0.23
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid (CID 18253480) is 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is CCC(C)C(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(N)CC(=O)O)C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

The InChIKey is DHUDNOPJTUVXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O7/c1-3-15(2)23(26(38)31-20(27(39)40)10-6-7-11-28)33-25(37)21(32-24(36)18(29)13-22(34)35)12-16-14-30-19-9-5-4-8-17(16)19/h4-5,8-9,14-15,18,20-21,23,30H,3,6-7,10-13,28-29H2,1-2H3,(H,31,38)(H,32,36)(H,33,37)(H,34,35)(H,39,40).

What are the key properties of 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid?

6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid has a molecular weight of 560.65 g/mol, XLogP of 0.23, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid is sourced from PubChem (CID 18253480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).