2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

C78H112N13O23S+ — CID 167611359

About 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid

2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (PubChem CID 167611359) has the molecular formula C78H112N13O23S+ and a molecular weight of 1631.89 g/mol. Its IUPAC name is 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-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-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• PubChem CID: 167611359
• Molecular Formula: C78H112N13O23S+
• Molecular Weight: 1631.89 g/mol
• Exact Mass: 1630.77
• IUPAC Name: 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid
• SMILES: CC(CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCCCC3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc3C2(C)C)C(C)(C)c2cc(C(=O)NCC(O)C(O)C(O)C(O)CO)ccc21)S(=O)(=O)O
• InChI: InChI=1S/C78H111N13O23S/c1-45(115(112,113)114)31-35-91-56-30-28-48(71(107)84-41-58(95)67(103)69(105)60(97)44-93)38-50(56)78(4,5)62(91)25-14-8-6-7-13-24-61-77(2,3)49-37-47(70(106)83-40-57(94)66(102)68(104)59(96)43-92)27-29-55(49)90(61)34-18-10-15-26-63(98)81-32-17-16-22-52-73(109)87-51(23-19-33-82-76(79)80)72(108)85-42-64(99)86-54(39-65(100)101)75(111)89-53(74(110)88-52)36-46-20-11-9-12-21-46/h6-9,11-14,20-21,24-25,27-30,37-38,45,51-54,57-60,66-69,92-97,102-105H,10,15-19,22-23,26,31-36,39-44H2,1-5H3,(H13-,79,80,81,82,83,84,85,86,87,88,89,98,99,100,101,106,107,108,109,110,111,112,113,114)/p+1/t45?,51-,52?,53+,54-,57?,58?,59?,60?,66?,67?,68?,69?/m0/s1
• InChIKey: PQOFEKHFUABJLY-ULXIHBSQSA-O
• XLogP: -2.90
• TPSA: 597.42 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1631.89
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	23

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-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-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid (CID 167611359) is 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-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-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-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-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is CC(CCN1C(=CC=CC=CC=CC2=[N+](CCCCCC(=O)NCCCCC3NC(=O)[C@@H](Cc4ccccc4)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC3=O)c3ccc(C(=O)NCC(O)C(O)C(O)C(O)CO)cc3C2(C)C)C(C)(C)c2cc(C(=O)NCC(O)C(O)C(O)C(O)CO)ccc21)S(=O)(=O)O.

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

The InChIKey is PQOFEKHFUABJLY-ULXIHBSQSA-O. The full InChI is InChI=1S/C78H111N13O23S/c1-45(115(112,113)114)31-35-91-56-30-28-48(71(107)84-41-58(95)67(103)69(105)60(97)44-93)38-50(56)78(4,5)62(91)25-14-8-6-7-13-24-61-77(2,3)49-37-47(70(106)83-40-57(94)66(102)68(104)59(96)43-92)27-29-55(49)90(61)34-18-10-15-26-63(98)81-32-17-16-22-52-73(109)87-51(23-19-33-82-76(79)80)72(108)85-42-64(99)86-54(39-65(100)101)75(111)89-53(74(110)88-52)36-46-20-11-9-12-21-46/h6-9,11-14,20-21,24-25,27-30,37-38,45,51-54,57-60,66-69,92-97,102-105H,10,15-19,22-23,26,31-36,39-44H2,1-5H3,(H13-,79,80,81,82,83,84,85,86,87,88,89,98,99,100,101,106,107,108,109,110,111,112,113,114)/p+1/t45?,51-,52?,53+,54-,57?,58?,59?,60?,66?,67?,68?,69?/m0/s1.

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

2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid has a molecular weight of 1631.89 g/mol, XLogP of -2.90, 41 rotatable bonds, 22 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,5R,11S)-5-benzyl-11-[3-(diaminomethylideneamino)propyl]-8-[4-[6-[2-[7-[3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)-1-(3-sulfobutyl)indol-2-ylidene]hepta-1,3,5-trienyl]-3,3-dimethyl-5-(2,3,4,5,6-pentahydroxyhexylcarbamoyl)indol-1-ium-1-yl]hexanoylamino]butyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]acetic acid is sourced from PubChem (CID 167611359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).