1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

C34H63N9O9S2 — CID 87103979

About 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid

1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 87103979) has the molecular formula C34H63N9O9S2 and a molecular weight of 806.07 g/mol. Its IUPAC name is 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 87103979
• Molecular Formula: C34H63N9O9S2
• Molecular Weight: 806.07 g/mol
• Exact Mass: 805.42
• IUPAC Name: 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
• SMILES: CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O
• InChI: InChI=1S/C34H63N9O9S2/c1-20(2)17-24(33(50)43-15-8-11-27(43)34(51)52)40-29(46)22(10-5-7-14-36)39-31(48)25(18-44)41-32(49)26(19-53)42-30(47)23(12-16-54-3)38-28(45)21(37)9-4-6-13-35/h20-27,44,53H,4-19,35-37H2,1-3H3,(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,51,52)
• InChIKey: UAQLRFVNGKKOBL-UHFFFAOYSA-N
• XLogP: -2.21
• TPSA: 301.40 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.07
LogP ≤ 5	-2.21
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid (CID 87103979) is 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is CSCCC(NC(=O)C(N)CCCCN)C(=O)NC(CS)C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CC(C)C)C(=O)N1CCCC1C(=O)O.

What is the InChIKey of 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

The InChIKey is UAQLRFVNGKKOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H63N9O9S2/c1-20(2)17-24(33(50)43-15-8-11-27(43)34(51)52)40-29(46)22(10-5-7-14-36)39-31(48)25(18-44)41-32(49)26(19-53)42-30(47)23(12-16-54-3)38-28(45)21(37)9-4-6-13-35/h20-27,44,53H,4-19,35-37H2,1-3H3,(H,38,45)(H,39,48)(H,40,46)(H,41,49)(H,42,47)(H,51,52).

What are the key properties of 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid?

1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 806.07 g/mol, XLogP of -2.21, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[6-amino-2-[[2-[[2-[[2-(2,6-diaminohexanoylamino)-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 87103979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).