cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C42H54N4O8S — CID 59551135

IUPACcyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C42H54N4O8S/c1-6-29-23-42(29,37(49)45-55(51,52)32-19-12-18-31(22-32)53-25-28-14-8-7-9-15-28)44-35(47)33-24-41(39(4,5)40(41)20-13-21-40)26-46(33)36(48)34(27(2)3)43-38(50)54-30-16-10-11-17-30/h6-9,12,14-15,18-19,22,27,29-30,33-34H,1,10-11,13,16-17,20-21,23-26H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t29-,33+,34+,41-,42-/m1/s1
InChIKeyRNMSBGLREHVKLU-PGIVTSEXSA-N
MW774.98 g/mol
LogP5.62
Rot. Bonds13

About cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate

cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 59551135) has the molecular formula C42H54N4O8S and a molecular weight of 774.98 g/mol. Its IUPAC name is cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namecyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID59551135
Molecular FormulaC42H54N4O8S
Molecular Weight774.98 g/mol
Exact Mass774.37
IUPAC Namecyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C42H54N4O8S/c1-6-29-23-42(29,37(49)45-55(51,52)32-19-12-18-31(22-32)53-25-28-14-8-7-9-15-28)44-35(47)33-24-41(39(4,5)40(41)20-13-21-40)26-46(33)36(48)34(27(2)3)43-38(50)54-30-16-10-11-17-30/h6-9,12,14-15,18-19,22,27,29-30,33-34H,1,10-11,13,16-17,20-21,23-26H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t29-,33+,34+,41-,42-/m1/s1
InChIKeyRNMSBGLREHVKLU-PGIVTSEXSA-N
XLogP5.62
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-[(5R,8S)-8-[2-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]acetyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-7-carbonyl]-4-methylpentanoate
CID 158234132
tert-butyl N-[(2S)-1-[(3R)-4-[(4-chlorophenyl)methyl]-3-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59665629
cis-(1R,2S)-2-ethenyl-N-(3-phenylmethoxyphenyl)sulfonyl-1-propan-2-ylcyclopropane-1-carboxamide
CID 59009647
tert-butyl N-[(1R)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamate
CID 163559690
(5R,8S)-N-[(1R,2S)-1-(benzenesulfonylcarbamoyl)-2-ethenylcyclopropyl]-7-[(2S)-2-[[(2S)-2-cyclohexyl-2-[[(2S)-1-propan-2-ylpyrrolidine-2-carbonyl]amino]acetyl]amino]-3,3-dimethylbutanoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decane-8-carboxamide
CID 67299392
(3S)-N-[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]-1-[(3-phenylphenyl)methyl]pyrrolidine-3-carboxamide
CID 59665697
tert-butyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-cyclopropyl-1-[[2-(methylamino)phenyl]sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59551124
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(3-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714254
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(4-phenoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714402
(1R)-1-[[(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3-methylbut-3-enoyl]-4-phenylmethoxypyrrolidine-2-carbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
CID 70328664
cyclopentyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-methoxy-4-(2-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 71714253
tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidine-1-carboxylate
CID 59665622

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 59551135) is cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC1CCCC1)C(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RNMSBGLREHVKLU-PGIVTSEXSA-N. The full InChI is InChI=1S/C42H54N4O8S/c1-6-29-23-42(29,37(49)45-55(51,52)32-19-12-18-31(22-32)53-25-28-14-8-7-9-15-28)44-35(47)33-24-41(39(4,5)40(41)20-13-21-40)26-46(33)36(48)34(27(2)3)43-38(50)54-30-16-10-11-17-30/h6-9,12,14-15,18-19,22,27,29-30,33-34H,1,10-11,13,16-17,20-21,23-26H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t29-,33+,34+,41-,42-/m1/s1.
What are the key properties of cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 774.98 g/mol, XLogP of 5.62, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl N-[(2S)-1-[(5R,8S)-8-[[(1R,2S)-2-ethenyl-1-[(3-phenylmethoxyphenyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]-10,10-dimethyl-7-azadispiro[3.0.45.14]decan-7-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 59551135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).