5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

C43H77N13O12S — CID 22371701

About 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid

5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (PubChem CID 22371701) has the molecular formula C43H77N13O12S and a molecular weight of 1000.23 g/mol. Its IUPAC name is 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 22371701
• Molecular Formula: C43H77N13O12S
• Molecular Weight: 1000.23 g/mol
• Exact Mass: 999.55
• IUPAC Name: 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid
• SMILES: CC(C)CC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C
• InChI: InChI=1S/C43H77N13O12S/c1-23(2)20-29(53-40(64)31-12-9-19-56(31)42(66)30(22-69)54-36(60)25(46)10-5-7-17-44)39(63)55-35(24(3)4)41(65)51-26(11-6-8-18-45)37(61)49-21-34(59)50-27(13-15-32(47)57)38(62)52-28(43(67)68)14-16-33(48)58/h23-31,35,69H,5-22,44-46H2,1-4H3,(H2,47,57)(H2,48,58)(H,49,61)(H,50,59)(H,51,65)(H,52,62)(H,53,64)(H,54,60)(H,55,63)(H,67,68)
• InChIKey: CPYBJAVSBMBZKA-UHFFFAOYSA-N
• XLogP: -4.16
• TPSA: 425.55 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 15
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1000.23
LogP ≤ 5	-4.16
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	15

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 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid (CID 22371701) is 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is CC(C)CC(NC(=O)C1CCCN1C(=O)C(CS)NC(=O)C(N)CCCCN)C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCC(N)=O)C(=O)O)C(C)C.

What is the InChIKey of 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

The InChIKey is CPYBJAVSBMBZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H77N13O12S/c1-23(2)20-29(53-40(64)31-12-9-19-56(31)42(66)30(22-69)54-36(60)25(46)10-5-7-17-44)39(63)55-35(24(3)4)41(65)51-26(11-6-8-18-45)37(61)49-21-34(59)50-27(13-15-32(47)57)38(62)52-28(43(67)68)14-16-33(48)58/h23-31,35,69H,5-22,44-46H2,1-4H3,(H2,47,57)(H2,48,58)(H,49,61)(H,50,59)(H,51,65)(H,52,62)(H,53,64)(H,54,60)(H,55,63)(H,67,68).

What are the key properties of 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid?

5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1000.23 g/mol, XLogP of -4.16, 34 rotatable bonds, 14 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-2-[[5-amino-2-[[2-[[6-amino-2-[[2-[[2-[[1-[2-(2,6-diaminohexanoylamino)-3-sulfanylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 22371701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).