2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C70H94ClN12O17S+ — CID 167117190

About 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 167117190) has the molecular formula C70H94ClN12O17S+ and a molecular weight of 1443.11 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 167117190
• Molecular Formula: C70H94ClN12O17S+
• Molecular Weight: 1443.11 g/mol
• Exact Mass: 1441.63
• IUPAC Name: 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCC2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21
• InChI: InChI=1S/C70H93ClN12O17S/c1-69(2)45-35-44(101(98,99)100)25-26-47(45)78-55(69)28-23-41-17-13-18-42(60(41)71)24-29-56-70(3,4)46-34-43(63(93)76-37-53(85)61(91)62(92)54(86)39-84)22-27-52(46)83(56)32-12-6-9-21-57(87)74-30-11-10-19-49-65(95)80-48(20-14-31-75-68(72)73)64(94)77-38-58(88)79-51(36-59(89)90)67(97)82-50(66(96)81-49)33-40-15-7-5-8-16-40/h5,7-8,15-16,22-29,34-35,48-51,53-54,61-62,84-86,91-92H,6,9-14,17-21,30-33,36-39H2,1-4H3,(H13,72,73,74,75,76,77,79,80,81,82,87,88,89,90,93,94,95,96,97,98,99,100)/p+1/t48-,49?,50+,51-,53?,54?,61?,62?/m0/s1
• InChIKey: YSKXTKBRIYDDIH-KKIPOFJFSA-O
• XLogP: 1.61
• TPSA: 475.96 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1443.11
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The IUPAC name of 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 167117190) is 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid.

What is the SMILES notation for 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The canonical SMILES for 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC1(C)C(/C=C/C2=C(Cl)/C(=C/C=C3/Nc4ccc(S(=O)(=O)O)cc4C3(C)C)CCC2)=[N+](CCCCCC(=O)NCCCCC2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC2=O)c2ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc21.

What is the InChIKey of 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

The InChIKey is YSKXTKBRIYDDIH-KKIPOFJFSA-O. The full InChI is InChI=1S/C70H93ClN12O17S/c1-69(2)45-35-44(101(98,99)100)25-26-47(45)78-55(69)28-23-41-17-13-18-42(60(41)71)24-29-56-70(3,4)46-34-43(63(93)76-37-53(85)61(91)62(92)54(86)39-84)22-27-52(46)83(56)32-12-6-9-21-57(87)74-30-11-10-19-49-65(95)80-48(20-14-31-75-68(72)73)64(94)77-38-58(88)79-51(36-59(89)90)67(97)82-50(66(96)81-49)33-40-15-7-5-8-16-40/h5,7-8,15-16,22-29,34-35,48-51,53-54,61-62,84-86,91-92H,6,9-14,17-21,30-33,36-39H2,1-4H3,(H13,72,73,74,75,76,77,79,80,81,82,87,88,89,90,93,94,95,96,97,98,99,100)/p+1/t48-,49?,50+,51-,53?,54?,61?,62?/m0/s1.

What are the key properties of 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid?

2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1443.11 g/mol, XLogP of 1.61, 30 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-5-benzyl-8-[4-[6-[2-[(E)-2-[(3E)-2-chloro-3-[(2E)-2-(3,3-dimethyl-5-sulfo-1H-indol-2-ylidene)ethylidene]cyclohexen-1-yl]ethenyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-11-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 167117190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).