2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid

C57H81N9O22S3 — CID 160906993

About 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid

2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid (PubChem CID 160906993) has the molecular formula C57H81N9O22S3 and a molecular weight of 1340.52 g/mol. Its IUPAC name is 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid
• PubChem CID: 160906993
• Molecular Formula: C57H81N9O22S3
• Molecular Weight: 1340.52 g/mol
• Exact Mass: 1339.47
• IUPAC Name: 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid
• SMILES: Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)C(CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc(CCCCc2ccccn2)cc1)C(=O)O
• InChI: InChI=1S/C57H81N9O22S3/c1-39-29-46(30-40(2)54(39)91(86,87)62-47(57(78)79)32-60-55(76)42-16-14-41(15-17-42)9-3-4-10-44-11-5-6-18-58-44)88-28-8-13-50(69)59-19-7-12-49(68)48(38-90(83,84)85)61-56(77)43(37-89(80,81)82)31-45(67)33-63-20-22-64(34-51(70)71)24-26-66(36-53(74)75)27-25-65(23-21-63)35-52(72)73/h5-6,11,14-18,29-30,43,47-48,62H,3-4,7-10,12-13,19-28,31-38H2,1-2H3,(H,59,69)(H,60,76)(H,61,77)(H,70,71)(H,72,73)(H,74,75)(H,78,79)(H,80,81,82)(H,83,84,85)/t43?,47?,48-/m0/s1
• InChIKey: YVZPJBWCMWCYRS-KEMPXJRSSA-N
• XLogP: -0.64
• TPSA: 460.63 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 38
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1340.52
LogP ≤ 5	-0.64
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid?

The IUPAC name of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid (CID 160906993) is 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid.

What is the SMILES notation for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid?

The canonical SMILES for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid is Cc1cc(OCCCC(=O)NCCCC(=O)[C@H](CS(=O)(=O)O)NC(=O)C(CC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)CS(=O)(=O)O)cc(C)c1S(=O)(=O)NC(CNC(=O)c1ccc(CCCCc2ccccn2)cc1)C(=O)O.

What is the InChIKey of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid?

The InChIKey is YVZPJBWCMWCYRS-KEMPXJRSSA-N. The full InChI is InChI=1S/C57H81N9O22S3/c1-39-29-46(30-40(2)54(39)91(86,87)62-47(57(78)79)32-60-55(76)42-16-14-41(15-17-42)9-3-4-10-44-11-5-6-18-58-44)88-28-8-13-50(69)59-19-7-12-49(68)48(38-90(83,84)85)61-56(77)43(37-89(80,81)82)31-45(67)33-63-20-22-64(34-51(70)71)24-26-66(36-53(74)75)27-25-65(23-21-63)35-52(72)73/h5-6,11,14-18,29-30,43,47-48,62H,3-4,7-10,12-13,19-28,31-38H2,1-2H3,(H,59,69)(H,60,76)(H,61,77)(H,70,71)(H,72,73)(H,74,75)(H,78,79)(H,80,81,82)(H,83,84,85)/t43?,47?,48-/m0/s1.

What are the key properties of 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid?

2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid has a molecular weight of 1340.52 g/mol, XLogP of -0.64, 38 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-dimethyl-4-[4-oxo-4-[[(5R)-4-oxo-5-[[(2R)-4-oxo-2-(sulfomethyl)-5-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]pentanoyl]amino]-6-sulfohexyl]amino]butoxy]phenyl]sulfonylamino]-3-[[4-(4-pyridin-2-ylbutyl)benzoyl]amino]propanoic acid is sourced from PubChem (CID 160906993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).