[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

C37H46F3N5O7S2 — CID 162553163

IUPAC[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C(F)(F)F)ccc2-c2ncc(C)s2)C[C@H]1C(=O)NC1C[C@H](C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C37H46F3N5O7S2/c1-5-7-8-9-14-45(4)35(48)29-19-25(52-36(49)43-31-17-24(37(38,39)40)10-13-27(31)34-41-20-21(3)53-34)18-28(29)33(47)42-30-16-23(15-22(30)6-2)32(46)44-54(50,51)26-11-12-26/h5-6,10,13,17,20,22-23,25-26,28-30H,1-2,7-9,11-12,14-16,18-19H2,3-4H3,(H,42,47)(H,43,49)(H,44,46)/t22-,23-,25-,28-,29-,30?/m1/s1
InChIKeyGKULVVKUYLVMHR-ZRZWBENZSA-N
MW793.93 g/mol
LogP6.20
Rot. Bonds15

About [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate

[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 162553163) has the molecular formula C37H46F3N5O7S2 and a molecular weight of 793.93 g/mol. Its IUPAC name is [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Name[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
PubChem CID162553163
Molecular FormulaC37H46F3N5O7S2
Molecular Weight793.93 g/mol
Exact Mass793.28
IUPAC Name[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate
SMILESC=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C(F)(F)F)ccc2-c2ncc(C)s2)C[C@H]1C(=O)NC1C[C@H](C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C
InChIInChI=1S/C37H46F3N5O7S2/c1-5-7-8-9-14-45(4)35(48)29-19-25(52-36(49)43-31-17-24(37(38,39)40)10-13-27(31)34-41-20-21(3)53-34)18-28(29)33(47)42-30-16-23(15-22(30)6-2)32(46)44-54(50,51)26-11-12-26/h5-6,10,13,17,20,22-23,25-26,28-30H,1-2,7-9,11-12,14-16,18-19H2,3-4H3,(H,42,47)(H,43,49)(H,44,46)/t22-,23-,25-,28-,29-,30?/m1/s1
InChIKeyGKULVVKUYLVMHR-ZRZWBENZSA-N
XLogP6.20
TPSA163.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500793.93
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate (CID 162553163) is [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is C=CCCCCN(C)C(=O)[C@@H]1C[C@H](OC(=O)Nc2cc(C(F)(F)F)ccc2-c2ncc(C)s2)C[C@H]1C(=O)NC1C[C@H](C(=O)NS(=O)(=O)C2CC2)C[C@H]1C=C.
What is the InChIKey of [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is GKULVVKUYLVMHR-ZRZWBENZSA-N. The full InChI is InChI=1S/C37H46F3N5O7S2/c1-5-7-8-9-14-45(4)35(48)29-19-25(52-36(49)43-31-17-24(37(38,39)40)10-13-27(31)34-41-20-21(3)53-34)18-28(29)33(47)42-30-16-23(15-22(30)6-2)32(46)44-54(50,51)26-11-12-26/h5-6,10,13,17,20,22-23,25-26,28-30H,1-2,7-9,11-12,14-16,18-19H2,3-4H3,(H,42,47)(H,43,49)(H,44,46)/t22-,23-,25-,28-,29-,30?/m1/s1.
What are the key properties of [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate?
[(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 793.93 g/mol, XLogP of 6.20, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R,4R)-3-[[(2S,4R)-4-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopentyl]carbamoyl]-4-[hex-5-enyl(methyl)carbamoyl]cyclopentyl] N-[2-(5-methyl-1,3-thiazol-2-yl)-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 162553163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).