[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

C51H66F3N10O14S+ — CID 163553094

IUPAC[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2ccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n3nc(-c4cccc(C(F)(F)F)c4)cc32)cc1
InChIInChI=1S/C51H65F3N10O14S/c1-31(2)46(60-42(66)15-19-75-21-23-77-24-22-76-20-18-63-44(67)12-13-45(63)68)40(65)27-34(6-4-16-57-50(55)72)49(71)58-37-10-8-32(9-11-37)29-62-17-14-41(59-39-26-35(47(69)48(39)70)30-78-79(56,73)74)64-43(62)28-38(61-64)33-5-3-7-36(25-33)51(52,53)54/h3,5,7-14,17,25,28,31,34-35,39,46-48,69-70H,4,6,15-16,18-24,26-27,29-30H2,1-2H3,(H7,55,56,57,58,60,66,71,72,73,74)/p+1/t34-,35-,39-,46+,47-,48+/m1/s1
InChIKeyDAPLSEBCWMVGTE-LGGMZNMUSA-O
MW1132.21 g/mol
LogP1.57
Rot. Bonds31

About [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate

[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (PubChem CID 163553094) has the molecular formula C51H66F3N10O14S+ and a molecular weight of 1132.21 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
PubChem CID163553094
Molecular FormulaC51H66F3N10O14S+
Molecular Weight1132.21 g/mol
Exact Mass1131.44
IUPAC Name[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate
SMILESCC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2ccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n3nc(-c4cccc(C(F)(F)F)c4)cc32)cc1
InChIInChI=1S/C51H65F3N10O14S/c1-31(2)46(60-42(66)15-19-75-21-23-77-24-22-76-20-18-63-44(67)12-13-45(63)68)40(65)27-34(6-4-16-57-50(55)72)49(71)58-37-10-8-32(9-11-37)29-62-17-14-41(59-39-26-35(47(69)48(39)70)30-78-79(56,73)74)64-43(62)28-38(61-64)33-5-3-7-36(25-33)51(52,53)54/h3,5,7-14,17,25,28,31,34-35,39,46-48,69-70H,4,6,15-16,18-24,26-27,29-30H2,1-2H3,(H7,55,56,57,58,60,66,71,72,73,74)/p+1/t34-,35-,39-,46+,47-,48+/m1/s1
InChIKeyDAPLSEBCWMVGTE-LGGMZNMUSA-O
XLogP1.57
TPSA338.52 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001132.21
LogP ≤ 51.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate with MolForge

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Related Compounds

(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
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-[(3S,6R)-9-(carbamoylamino)-6-[(4-ethylphenyl)carbamoyl]-2-methyl-4-oxononan-3-yl]carbamate
CID 159136029
(2R,5S)-N-[4-[[3-[(E)-3-[4-(1-benzoylpiperidin-4-yl)butylamino]-3-oxoprop-1-enyl]pyridin-1-ium-1-yl]methyl]phenyl]-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 158220614
[4-[[(5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 147230576
(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]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanamide
CID 163989324
[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 148808289
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]-N-[4-(hydroxymethyl)phenyl]pentanamide
CID 129280705
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(chloromethyl)phenyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanamide
CID 157324829
(2R,5S)-2-[3-(carbamoylamino)propyl]-N-[4-(hydroxymethyl)phenyl]-6-methyl-4-oxo-5-[3-(2-propoxyethoxy)propanoylamino]heptanamide
CID 163777582
(2S)-5-(carbamoylamino)-N-[4-(chloromethyl)phenyl]-2-[[(2R)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanamide
CID 167089277
[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907315
(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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The IUPAC name of [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate (CID 163553094) is [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate.
What is the SMILES notation for [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The canonical SMILES for [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is CC(C)[C@H](NC(=O)CCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(C[n+]2ccc(N[C@@H]3C[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)n3nc(-c4cccc(C(F)(F)F)c4)cc32)cc1.
What is the InChIKey of [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
The InChIKey is DAPLSEBCWMVGTE-LGGMZNMUSA-O. The full InChI is InChI=1S/C51H65F3N10O14S/c1-31(2)46(60-42(66)15-19-75-21-23-77-24-22-76-20-18-63-44(67)12-13-45(63)68)40(65)27-34(6-4-16-57-50(55)72)49(71)58-37-10-8-32(9-11-37)29-62-17-14-41(59-39-26-35(47(69)48(39)70)30-78-79(56,73)74)64-43(62)28-38(61-64)33-5-3-7-36(25-33)51(52,53)54/h3,5,7-14,17,25,28,31,34-35,39,46-48,69-70H,4,6,15-16,18-24,26-27,29-30H2,1-2H3,(H7,55,56,57,58,60,66,71,72,73,74)/p+1/t34-,35-,39-,46+,47-,48+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate?
[(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate has a molecular weight of 1132.21 g/mol, XLogP of 1.57, 31 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-4-[[4-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-5-[3-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-4-ium-7-yl]amino]-2,3-dihydroxycyclopentyl]methyl sulfamate is sourced from PubChem (CID 163553094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).