carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

C60H67F8N9O10 — CID 163432451

About carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 163432451) has the molecular formula C60H67F8N9O10 and a molecular weight of 1226.23 g/mol. Its IUPAC name is carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 163432451
• Molecular Formula: C60H67F8N9O10
• Molecular Weight: 1226.23 g/mol
• Exact Mass: 1225.49
• IUPAC Name: carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
• SMILES: CC(C)[C@H](NC(=O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4cccc(C(F)(F)F)c4)cn(C)c32)cc1.[CH3-]
• InChI: InChI=1S/C59H63F8N9O10.CH3/c1-33(2)53(73-44(78)16-20-83-22-24-85-25-23-84-21-17-46(80)86-54-51(63)49(61)48(60)50(62)52(54)64)43(77)29-38(7-5-18-70-58(69)82)56(81)72-40-12-9-34(10-13-40)30-75-32-71-55(68)47-41(31-74(3)57(47)75)36-11-14-42-37(28-36)15-19-76(42)45(79)27-35-6-4-8-39(26-35)59(65,66)67;/h4,6,8-14,26,28,31-33,38,53,68H,5,7,15-25,27,29-30H2,1-3H3,(H5,69,70,72,73,78,81,82);1H3/q;-1/p+1/t38?,53-;/m0./s1
• InChIKey: ARRNYBWWYJNCIG-UAFPNBBCSA-O
• XLogP: 7.99
• TPSA: 252.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.23
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 163432451) is carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is CC(C)[C@H](NC(=O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2cnc(N)c3c(-c4ccc5c(c4)CCN5C(=O)Cc4cccc(C(F)(F)F)c4)cn(C)c32)cc1.[CH3-].

What is the InChIKey of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

The InChIKey is ARRNYBWWYJNCIG-UAFPNBBCSA-O. The full InChI is InChI=1S/C59H63F8N9O10.CH3/c1-33(2)53(73-44(78)16-20-83-22-24-85-25-23-84-21-17-46(80)86-54-51(63)49(61)48(60)50(62)52(54)64)43(77)29-38(7-5-18-70-58(69)82)56(81)72-40-12-9-34(10-13-40)30-75-32-71-55(68)47-41(31-74(3)57(47)75)36-11-14-42-37(28-36)15-19-76(42)45(79)27-35-6-4-8-39(26-35)59(65,66)67;/h4,6,8-14,26,28,31-33,38,53,68H,5,7,15-25,27,29-30H2,1-3H3,(H5,69,70,72,73,78,81,82);1H3/q;-1/p+1/t38?,53-;/m0./s1.

What are the key properties of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?

carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1226.23 g/mol, XLogP of 7.99, 29 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-6-[[4-[[4-amino-7-methyl-5-[1-[2-[3-(trifluoromethyl)phenyl]acetyl]-2,3-dihydroindol-5-yl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163432451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).