carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C56H62F3N7O15 — CID 163700844

About carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 163700844) has the molecular formula C56H62F3N7O15 and a molecular weight of 1130.14 g/mol. Its IUPAC name is carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 163700844
• Molecular Formula: C56H62F3N7O15
• Molecular Weight: 1130.14 g/mol
• Exact Mass: 1129.43
• IUPAC Name: carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: Cc1nc[n+](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN3C(=O)C4=C(C4)C3=O)c2)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(C(F)(F)F)c1)cn2C.[CH3-]
• InChI: InChI=1S/C55H58F3N7O15.CH3/c1-30-45-38(33-7-8-40-34(25-33)11-14-64(40)44(68)24-31-4-3-5-35(22-31)55(56,57)58)28-62(2)50(45)63(29-60-30)27-32-6-9-41(79-54-48(71)46(69)47(70)49(80-54)53(74)75)39(23-32)61-43(67)10-13-59-42(66)12-16-76-18-20-78-21-19-77-17-15-65-51(72)36-26-37(36)52(65)73;/h3-9,22-23,25,28-29,46-49,54,69-71H,10-21,24,26-27H2,1-2H3,(H2-,59,61,66,67,74,75);1H3/q;-1/p+1/t46-,47-,48+,49-,54+;/m0./s1
• InChIKey: KAVPLEMPLFDXDX-GLWFTYMUSA-O
• XLogP: 2.71
• TPSA: 281.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 24
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1130.14
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 163700844) is carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is Cc1nc[n+](Cc2ccc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c(NC(=O)CCNC(=O)CCOCCOCCOCCN3C(=O)C4=C(C4)C3=O)c2)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(C(F)(F)F)c1)cn2C.[CH3-].

What is the InChIKey of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is KAVPLEMPLFDXDX-GLWFTYMUSA-O. The full InChI is InChI=1S/C55H58F3N7O15.CH3/c1-30-45-38(33-7-8-40-34(25-33)11-14-64(40)44(68)24-31-4-3-5-35(22-31)55(56,57)58)28-62(2)50(45)63(29-60-30)27-32-6-9-41(79-54-48(71)46(69)47(70)49(80-54)53(74)75)39(23-32)61-43(67)10-13-59-42(66)12-16-76-18-20-78-21-19-77-17-15-65-51(72)36-26-37(36)52(65)73;/h3-9,22-23,25,28-29,46-49,54,69-71H,10-21,24,26-27H2,1-2H3,(H2-,59,61,66,67,74,75);1H3/q;-1/p+1/t46-,47-,48+,49-,54+;/m0./s1.

What are the key properties of carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?

carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 1130.14 g/mol, XLogP of 2.71, 24 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2S,3S,4S,5R,6S)-6-[4-[[4,7-dimethyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]-2-[3-[3-[2-[2-[2-(2,4-dioxo-3-azabicyclo[3.1.0]hex-1(5)-en-3-yl)ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 163700844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).