(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide

C55H76FN11O15S — CID 158971161

About (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide

(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide (PubChem CID 158971161) has the molecular formula C55H76FN11O15S and a molecular weight of 1182.34 g/mol. Its IUPAC name is (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide.

Molecular Properties

• Compound Name: (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide
• PubChem CID: 158971161
• Molecular Formula: C55H76FN11O15S
• Molecular Weight: 1182.34 g/mol
• Exact Mass: 1181.52
• IUPAC Name: (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide
• SMILES: CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2c1c(N)nc[n+]2Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)CC(C)C2=O)C(C)C)cc1.[CH3-]
• InChI: InChI=1S/C54H72FN11O15S.CH3/c1-5-80-41-10-6-9-39(55)38(41)16-13-36-30-66(53-48(71)47(70)42(81-53)28-61-82(58,75)76)51-45(36)49(56)60-31-64(51)29-34-11-14-37(15-12-34)62-50(72)35(8-7-18-59-54(57)74)27-40(67)46(32(2)3)63-43(68)17-20-77-22-24-79-25-23-78-21-19-65-44(69)26-33(4)52(65)73;/h6,9-12,14-15,30-33,35,42,46-48,53,56,61,70-71H,5,7-8,17-29H2,1-4H3,(H7,57,58,59,62,63,68,72,74,75,76);1H3/q;-1/p+1/t33?,35-,42-,46+,47-,48-,53-;/m1./s1
• InChIKey: JNVKMVSWYXOJPN-VTFSSZHOSA-O
• XLogP: 0.69
• TPSA: 374.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.34
LogP ≤ 5	0.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide?

The IUPAC name of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide (CID 158971161) is (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide.

What is the SMILES notation for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide?

The canonical SMILES for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide is CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2c1c(N)nc[n+]2Cc1ccc(NC(=O)[C@H](CCCNC(N)=O)CC(=O)[C@@H](NC(=O)CCOCCOCCOCCN2C(=O)CC(C)C2=O)C(C)C)cc1.[CH3-].

What is the InChIKey of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide?

The InChIKey is JNVKMVSWYXOJPN-VTFSSZHOSA-O. The full InChI is InChI=1S/C54H72FN11O15S.CH3/c1-5-80-41-10-6-9-39(55)38(41)16-13-36-30-66(53-48(71)47(70)42(81-53)28-61-82(58,75)76)51-45(36)49(56)60-31-64(51)29-34-11-14-37(15-12-34)62-50(72)35(8-7-18-59-54(57)74)27-40(67)46(32(2)3)63-43(68)17-20-77-22-24-79-25-23-78-21-19-65-44(69)26-33(4)52(65)73;/h6,9-12,14-15,30-33,35,42,46-48,53,56,61,70-71H,5,7-8,17-29H2,1-4H3,(H7,57,58,59,62,63,68,72,74,75,76);1H3/q;-1/p+1/t33?,35-,42-,46+,47-,48-,53-;/m1./s1.

What are the key properties of (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide?

(2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide has a molecular weight of 1182.34 g/mol, XLogP of 0.69, 31 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[4-[[4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-5-[2-(2-ethoxy-6-fluorophenyl)ethynyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanamide;carbanide is sourced from PubChem (CID 158971161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).