(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid

C48H74N12O22 — CID 10606274

About (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid

(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid (PubChem CID 10606274) has the molecular formula C48H74N12O22 and a molecular weight of 1171.18 g/mol. Its IUPAC name is (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
• PubChem CID: 10606274
• Molecular Formula: C48H74N12O22
• Molecular Weight: 1171.18 g/mol
• Exact Mass: 1170.50
• IUPAC Name: (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
• SMILES: NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
• InChI: InChI=1S/C48H74N12O22/c49-19-5-3-9-25(55-45(77)29(13-17-35(63)64)57-43(75)27-11-15-33(61)51-27)39(71)53-23(41(73)59-31(47(79)80)21-37(67)68)7-1-2-8-24(42(74)60-32(48(81)82)22-38(69)70)54-40(72)26(10-4-6-20-50)56-46(78)30(14-18-36(65)66)58-44(76)28-12-16-34(62)52-28/h23-32H,1-22,49-50H2,(H,51,61)(H,52,62)(H,53,71)(H,54,72)(H,55,77)(H,56,78)(H,57,75)(H,58,76)(H,59,73)(H,60,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,79,80)(H,81,82)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1
• InChIKey: AEKZLCUMIPKXKT-CJMGQXRASA-N
• XLogP: -5.91
• TPSA: 566.84 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 41
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.18
LogP ≤ 5	-5.91
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

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,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid?

The IUPAC name of (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid (CID 10606274) is (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid?

The canonical SMILES for (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid is NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(=O)O)C(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid?

The InChIKey is AEKZLCUMIPKXKT-CJMGQXRASA-N. The full InChI is InChI=1S/C48H74N12O22/c49-19-5-3-9-25(55-45(77)29(13-17-35(63)64)57-43(75)27-11-15-33(61)51-27)39(71)53-23(41(73)59-31(47(79)80)21-37(67)68)7-1-2-8-24(42(74)60-32(48(81)82)22-38(69)70)54-40(72)26(10-4-6-20-50)56-46(78)30(14-18-36(65)66)58-44(76)28-12-16-34(62)52-28/h23-32H,1-22,49-50H2,(H,51,61)(H,52,62)(H,53,71)(H,54,72)(H,55,77)(H,56,78)(H,57,75)(H,58,76)(H,59,73)(H,60,74)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,79,80)(H,81,82)/t23-,24-,25-,26-,27-,28-,29-,30-,31-,32-/m0/s1.

What are the key properties of (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid?

(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid has a molecular weight of 1171.18 g/mol, XLogP of -5.91, 41 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid is sourced from PubChem (CID 10606274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).