2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid

C43H54IN6O6S2+ — CID 134287942

About 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid

2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid (PubChem CID 134287942) has the molecular formula C43H54IN6O6S2+ and a molecular weight of 941.98 g/mol. Its IUPAC name is 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid
• PubChem CID: 134287942
• Molecular Formula: C43H54IN6O6S2+
• Molecular Weight: 941.98 g/mol
• Exact Mass: 941.26
• IUPAC Name: 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid
• SMILES: CN(CC(=O)O)C1=CC=C(/C=C/C(=C/C=C\I)NCCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccccc2C#Cc2ccc(N(C)CC(=O)O)cc2)CC1
• InChI: InChI=1S/C43H53IN6O6S2/c1-48(32-42(53)54)37-19-13-34(14-20-37)12-18-36(8-5-24-44)45-25-6-10-40(51)46-26-30-57-58-31-27-47-41(52)11-7-29-50-28-4-3-9-39(50)23-17-35-15-21-38(22-16-35)49(2)33-43(55)56/h3-5,8-9,12-13,15-16,18-19,21-22,24,28,45H,6-7,10-11,14,20,25-27,29-33H2,1-2H3,(H3-,46,47,51,52,53,54,55,56)/p+1/b18-12+,24-5-,36-8-
• InChIKey: QPVWTBZBUIEKDJ-PDZMUUEZSA-O
• XLogP: 5.67
• TPSA: 155.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.98
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid?

The IUPAC name of 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid (CID 134287942) is 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid.

What is the SMILES notation for 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid?

The canonical SMILES for 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid is CN(CC(=O)O)C1=CC=C(/C=C/C(=C/C=C\I)NCCCC(=O)NCCSSCCNC(=O)CCC[n+]2ccccc2C#Cc2ccc(N(C)CC(=O)O)cc2)CC1.

What is the InChIKey of 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid?

The InChIKey is QPVWTBZBUIEKDJ-PDZMUUEZSA-O. The full InChI is InChI=1S/C43H53IN6O6S2/c1-48(32-42(53)54)37-19-13-34(14-20-37)12-18-36(8-5-24-44)45-25-6-10-40(51)46-26-30-57-58-31-27-47-41(52)11-7-29-50-28-4-3-9-39(50)23-17-35-15-21-38(22-16-35)49(2)33-43(55)56/h3-5,8-9,12-13,15-16,18-19,21-22,24,28,45H,6-7,10-11,14,20,25-27,29-33H2,1-2H3,(H3-,46,47,51,52,53,54,55,56)/p+1/b18-12+,24-5-,36-8-.

What are the key properties of 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid?

2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid has a molecular weight of 941.98 g/mol, XLogP of 5.67, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(1E,3Z,5Z)-3-[[4-[2-[2-[4-[2-[2-[4-[carboxymethyl(methyl)amino]phenyl]ethynyl]pyridin-1-ium-1-yl]butanoylamino]ethyldisulfanyl]ethylamino]-4-oxobutyl]amino]-6-iodohexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-yl]-methylamino]acetic acid is sourced from PubChem (CID 134287942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).