[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

C30H42N2O7S — CID 118039612

IUPAC[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C30H42N2O7S/c1-21(2)19-31(40(36,37)24-14-12-23(38-3)13-15-24)20-28(33)27(18-22-8-5-4-6-9-22)32(30(34)35)26-16-17-39-29-11-7-10-25(26)29/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,34,35)/t25-,26+,27+,28-,29+/m1/s1
InChIKeyXTDFRKOPNZTWHF-LLQHYSMESA-N
MW574.74 g/mol
LogP4.25
Rot. Bonds12

About [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid

[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 118039612) has the molecular formula C30H42N2O7S and a molecular weight of 574.74 g/mol. Its IUPAC name is [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID118039612
Molecular FormulaC30H42N2O7S
Molecular Weight574.74 g/mol
Exact Mass574.27
IUPAC Name[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCO[C@H]3CCC[C@@H]32)cc1
InChIInChI=1S/C30H42N2O7S/c1-21(2)19-31(40(36,37)24-14-12-23(38-3)13-15-24)20-28(33)27(18-22-8-5-4-6-9-22)32(30(34)35)26-16-17-39-29-11-7-10-25(26)29/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,34,35)/t25-,26+,27+,28-,29+/m1/s1
InChIKeyXTDFRKOPNZTWHF-LLQHYSMESA-N
XLogP4.25
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.74
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid 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

[(4S,4aS,7aR)-3,4,4a,5,7,7a-hexahydro-2H-furo[3,4-b]pyran-4-yl]-[(2S,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 118039554
[(2R,3R)-1,1-dioxo-2-propan-2-ylthiolan-3-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57363441
[(2S,3S)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-2-methyloxolan-3-yl]carbamic acid
CID 70028589
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
[(4aS,5S,9aR)-3,4,4a,4b,5,6,7,8,8a,9a-decahydro-2H-pyrano[2,3-b][1]benzofuran-5-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 159755788
[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylprop-2-enyl)amino]-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57363449
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]dioxin-6-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25064772
N-[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(3-oxobutyl)amino]-1-phenylbutan-2-yl]carbamate
CID 57363472
[(3R,3aR,7aS)-3,3a,4,5,6,7a-hexahydro-2H-furo[2,3-b]pyran-3-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 44582540
[(2S,4S,6S)-7,9-dioxatricyclo[6.4.0.02,6]dodecan-4-yl] (3R,4S)-3-benzyl-4-hydroxy-5-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]pentanoate
CID 152926090
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 23545474

Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid (CID 118039612) is [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)N(C(=O)O)[C@H]2CCO[C@H]3CCC[C@@H]32)cc1.
What is the InChIKey of [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is XTDFRKOPNZTWHF-LLQHYSMESA-N. The full InChI is InChI=1S/C30H42N2O7S/c1-21(2)19-31(40(36,37)24-14-12-23(38-3)13-15-24)20-28(33)27(18-22-8-5-4-6-9-22)32(30(34)35)26-16-17-39-29-11-7-10-25(26)29/h4-6,8-9,12-15,21,25-29,33H,7,10-11,16-20H2,1-3H3,(H,34,35)/t25-,26+,27+,28-,29+/m1/s1.
What are the key properties of [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid?
[(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 574.74 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,7aS)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 118039612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).