[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid

C25H34N2O7S2 — CID 57363503

IUPAC[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(C(=O)O)[C@H]2CCOC2)cc1
InChIInChI=1S/C25H34N2O7S2/c1-18(2)15-26(36(31,32)22-11-9-20(33-3)10-12-22)16-23(28)24(35-21-7-5-4-6-8-21)27(25(29)30)19-13-14-34-17-19/h4-12,18-19,23-24,28H,13-17H2,1-3H3,(H,29,30)/t19-,23?,24?/m0/s1
InChIKeyPPZHBDRSEWKVII-HLJPNSHOSA-N
MW538.69 g/mol
LogP3.59
Rot. Bonds12

About [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid

[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid (PubChem CID 57363503) has the molecular formula C25H34N2O7S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid.

Molecular Properties

Compound Name[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
PubChem CID57363503
Molecular FormulaC25H34N2O7S2
Molecular Weight538.69 g/mol
Exact Mass538.18
IUPAC Name[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(C(=O)O)[C@H]2CCOC2)cc1
InChIInChI=1S/C25H34N2O7S2/c1-18(2)15-26(36(31,32)22-11-9-20(33-3)10-12-22)16-23(28)24(35-21-7-5-4-6-8-21)27(25(29)30)19-13-14-34-17-19/h4-12,18-19,23-24,28H,13-17H2,1-3H3,(H,29,30)/t19-,23?,24?/m0/s1
InChIKeyPPZHBDRSEWKVII-HLJPNSHOSA-N
XLogP3.59
TPSA116.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]carbamate
CID 57363504
[(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
[(2S,3R)-4-[(2-ethyl-5-oxohexyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57375158
[(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
[(2S,3R)-4-[(5-cyano-2,2-dimethylpentyl)-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-[(3S)-oxolan-3-yl]carbamic acid
CID 57364598
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-methylamino]-1-phenylbutan-2-yl]-N-[(3S)-oxolan-3-yl]carbamate
CID 57363446
[(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
N-[3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(oxolan-3-yloxy)propanamide
CID 75986261
[(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
benzyl-[(3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamic acid
CID 57284703
[(4S)-oxepan-4-yl] N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 25023937
1,3,3a,4,5,7,8,8a-octahydrofuro[3,4-d]oxepin-4-yl N-[(2R,3S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 45102438

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid?
The IUPAC name of [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid (CID 57363503) is [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid.
What is the SMILES notation for [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid?
The canonical SMILES for [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid is COc1ccc(S(=O)(=O)N(CC(C)C)CC(O)C(Sc2ccccc2)N(C(=O)O)[C@H]2CCOC2)cc1.
What is the InChIKey of [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid?
The InChIKey is PPZHBDRSEWKVII-HLJPNSHOSA-N. The full InChI is InChI=1S/C25H34N2O7S2/c1-18(2)15-26(36(31,32)22-11-9-20(33-3)10-12-22)16-23(28)24(35-21-7-5-4-6-8-21)27(25(29)30)19-13-14-34-17-19/h4-12,18-19,23-24,28H,13-17H2,1-3H3,(H,29,30)/t19-,23?,24?/m0/s1.
What are the key properties of [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid?
[2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid has a molecular weight of 538.69 g/mol, XLogP of 3.59, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylsulfanylpropyl]-[(3S)-oxolan-3-yl]carbamic acid is sourced from PubChem (CID 57363503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).