carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

C58H71F5N10O10 — CID 163906484

IUPACcarbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
SMILESCC(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+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1.[CH3-]
InChIInChI=1S/C57H67F5N10O10.CH3/c1-35(2)52(68-45(74)17-23-78-26-28-80-29-27-79-24-18-46(75)82-54-50(61)48(59)47(58)49(60)51(54)62)44(73)32-39(9-7-19-64-57(63)77)56(76)67-40-14-11-36(12-15-40)33-72(20-4-3-5-21-72)22-25-81-41-10-6-8-37(30-41)53-42-31-38(55-65-34-66-71-55)13-16-43(42)69-70-53;/h6,8,10-16,30-31,34-35,39,52H,3-5,7,9,17-29,32-33H2,1-2H3,(H6-,63,64,65,66,67,68,69,70,71,74,76,77);1H3/q;-1/p+1/t39?,52-;/m0./s1
InChIKeyQOINCVOXFGBIPH-RMNNLGCGSA-O
MW1163.26 g/mol
LogP8.28
Rot. Bonds32

About carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate

carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (PubChem CID 163906484) has the molecular formula C58H71F5N10O10 and a molecular weight of 1163.26 g/mol. Its IUPAC name is carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

Compound Namecarbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
PubChem CID163906484
Molecular FormulaC58H71F5N10O10
Molecular Weight1163.26 g/mol
Exact Mass1162.53
IUPAC Namecarbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
SMILESCC(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+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1.[CH3-]
InChIInChI=1S/C57H67F5N10O10.CH3/c1-35(2)52(68-45(74)17-23-78-26-28-80-29-27-79-24-18-46(75)82-54-50(61)48(59)47(58)49(60)51(54)62)44(73)32-39(9-7-19-64-57(63)77)56(76)67-40-14-11-36(12-15-40)33-72(20-4-3-5-21-72)22-25-81-41-10-6-8-37(30-41)53-42-31-38(55-65-34-66-71-55)13-16-43(42)69-70-53;/h6,8,10-16,30-31,34-35,39,52H,3-5,7,9,17-29,32-33H2,1-2H3,(H6-,63,64,65,66,67,68,69,70,71,74,76,77);1H3/q;-1/p+1/t39?,52-;/m0./s1
InChIKeyQOINCVOXFGBIPH-RMNNLGCGSA-O
XLogP8.28
TPSA263.86 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001163.26
LogP ≤ 58.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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'}

Analyze carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate with MolForge

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Related Compounds

(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[3-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]propanoylamino]-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
CID 163497892
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxo-N-[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]heptanamide
CID 158651162
(2,3,4,5,6-pentafluorophenyl) 3-[2-[3-[[(3S,6R)-6-[[4-(tert-butylcarbamoyloxymethyl)phenyl]carbamoyl]-9-(carbamoylamino)-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]propanoate
CID 159959661
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
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-7-[(1S,3R,4R)-3-hydroxy-4-(sulfamoyloxymethyl)cyclopentyl]pyrrolo[2,3-d]pyrimidin-1-ium-1-yl]methyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate
CID 163485371
(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethylpentoxy)propanoylamino]-N-(4-ethylphenyl)-6-methyl-4-oxoheptanamide
CID 163499254
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-(4-methylphenyl)carbamate
CID 158299045
[4-[[(2S,5R)-2-[3-(carbamoylamino)propyl]-5-[3-(4,4-dimethyl-3-oxopentoxy)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[2-[2-(5,5-dimethyl-4-oxohexoxy)ethoxy]ethyl]carbamate
CID 158203203
(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-5-(7-methyloctanoylamino)-4-oxo-N-[4-(3-oxopropyl)phenyl]heptanamide
CID 157065285
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-[[1-[2-[[(16E)-14,19-dioxa-5,7,27-triazatetracyclo[19.3.1.12,6.18,12]heptacosa-1(24),2(27),3,5,8(26),9,11,16,21(25),22-decaen-11-yl]oxy]ethyl]pyrrolidin-2-yl]methyl]phenyl]-5-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 165037986
[4-[[(5S)-2-(4-aminobutyl)-5-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxo-6-phenylhexanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate;[4-[[(5R)-2-[3-(carbamoylamino)propyl]-6-methyl-5-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 158518207

Frequently Asked Questions

What is the IUPAC name of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-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)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate (CID 163906484) is carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-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)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-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)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-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+]2(CCOc3cccc(-c4n[nH]c5ccc(-c6ncn[nH]6)cc45)c3)CCCCC2)cc1.[CH3-].
What is the InChIKey of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?
The InChIKey is QOINCVOXFGBIPH-RMNNLGCGSA-O. The full InChI is InChI=1S/C57H67F5N10O10.CH3/c1-35(2)52(68-45(74)17-23-78-26-28-80-29-27-79-24-18-46(75)82-54-50(61)48(59)47(58)49(60)51(54)62)44(73)32-39(9-7-19-64-57(63)77)56(76)67-40-14-11-36(12-15-40)33-72(20-4-3-5-21-72)22-25-81-41-10-6-8-37(30-41)53-42-31-38(55-65-34-66-71-55)13-16-43(42)69-70-53;/h6,8,10-16,30-31,34-35,39,52H,3-5,7,9,17-29,32-33H2,1-2H3,(H6-,63,64,65,66,67,68,69,70,71,74,76,77);1H3/q;-1/p+1/t39?,52-;/m0./s1.
What are the key properties of carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate?
carbanide;(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[3-[[(3S,6R)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1163.26 g/mol, XLogP of 8.28, 32 rotatable bonds, 6 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)-9-(carbamoylamino)-2-methyl-4-oxo-6-[[4-[[1-[2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethyl]piperidin-1-ium-1-yl]methyl]phenyl]carbamoyl]nonan-3-yl]amino]-3-oxopropoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 163906484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).