1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

About 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 22697338) has the molecular formula C27H38N6O7 and a molecular weight of 558.64 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name	1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID	22697338
Molecular Formula	C27H38N6O7
Molecular Weight	558.64 g/mol
Exact Mass	558.28
IUPAC Name	1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid
SMILES	NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O
InChI	InChI=1S/C27H38N6O7/c28-12-4-3-8-20(31-24(36)18(29)10-11-23(34)35)25(37)32-21(26(38)33-13-5-9-22(33)27(39)40)14-16-15-30-19-7-2-1-6-17(16)19/h1-2,6-7,15,18,20-22,30H,3-5,8-14,28-29H2,(H,31,36)(H,32,37)(H,34,35)(H,39,40)
InChIKey	VTTFHHDJCOSTIO-UHFFFAOYSA-N
XLogP	0.08
TPSA	220.94 Å²
H-Bond Donors	7
H-Bond Acceptors	7
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.64
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid (CID 22697338) is 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is NCCCCC(NC(=O)C(N)CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is VTTFHHDJCOSTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O7/c28-12-4-3-8-20(31-24(36)18(29)10-11-23(34)35)25(37)32-21(26(38)33-13-5-9-22(33)27(39)40)14-16-15-30-19-7-2-1-6-17(16)19/h1-2,6-7,15,18,20-22,30H,3-5,8-14,28-29H2,(H,31,36)(H,32,37)(H,34,35)(H,39,40).

What are the key properties of 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 558.64 g/mol, XLogP of 0.08, 15 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 22697338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).