tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

C29H42N2O7S — CID 69224845

IUPACtert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(OCC2CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-25(19-21-11-7-5-8-12-21)26(32)27(37-20-22-13-9-6-10-14-22)31-39(34,35)24-17-15-23(36-4)16-18-24/h5,7-8,11-12,15-18,22,25-27,31-32H,6,9-10,13-14,19-20H2,1-4H3,(H,30,33)/t25-,26+,27?/m0/s1
InChIKeyHDEFDWODAJFIGQ-AJRFNQODSA-N
MW562.73 g/mol
LogP4.39
Rot. Bonds12

About tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (PubChem CID 69224845) has the molecular formula C29H42N2O7S and a molecular weight of 562.73 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
PubChem CID69224845
Molecular FormulaC29H42N2O7S
Molecular Weight562.73 g/mol
Exact Mass562.27
IUPAC Nametert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
SMILESCOc1ccc(S(=O)(=O)NC(OCC2CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-25(19-21-11-7-5-8-12-21)26(32)27(37-20-22-13-9-6-10-14-22)31-39(34,35)24-17-15-23(36-4)16-18-24/h5,7-8,11-12,15-18,22,25-27,31-32H,6,9-10,13-14,19-20H2,1-4H3,(H,30,33)/t25-,26+,27?/m0/s1
InChIKeyHDEFDWODAJFIGQ-AJRFNQODSA-N
XLogP4.39
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.73
LogP ≤ 54.39
H-Bond Donors ≤ 53
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

tert-butyl N-[(2S,3R)-4-[cyclohexyloxy-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 5279196
tert-butyl N-[3-butoxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 70930667
[(3S)-oxolan-3-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222762
[(2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropyl] (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoate
CID 156698270
tert-butyl N-[(2S,3S,5R)-5-benzyl-1-cyclohexyl-3-hydroxy-6-(methylamino)-6-oxohexan-2-yl]carbamate
CID 15708261
tert-butyl N-[4-cyclohexyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997086
tert-butyl N-[(2R,3S)-3-(methoxycarbonylamino)-1-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-4-phenylbutan-2-yl]carbamate
CID 70308238
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-butan-2-yloxy-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 69222066
tert-butyl N-[4-cyclopentyloxy-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate
CID 22997210
tert-butyl N-[(2S,3S)-3-hydroxy-4-[(2S,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]sulfanyl-1-phenylbutan-2-yl]carbamate
CID 15454052
tert-butyl N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-[(E)-2-methylpropylideneamino]amino]-1-phenylbutan-2-yl]carbamate
CID 59787871
tert-butyl N-[4-amino-5-[1-(2-cyanoethyl)cyclohexyl]-3-hydroxy-4-(4-methoxyphenyl)sulfonyl-1-phenylpentan-2-yl]carbamate
CID 90770515

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate (CID 69224845) is tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is COc1ccc(S(=O)(=O)NC(OCC2CCCCC2)[C@H](O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
The InChIKey is HDEFDWODAJFIGQ-AJRFNQODSA-N. The full InChI is InChI=1S/C29H42N2O7S/c1-29(2,3)38-28(33)30-25(19-21-11-7-5-8-12-21)26(32)27(37-20-22-13-9-6-10-14-22)31-39(34,35)24-17-15-23(36-4)16-18-24/h5,7-8,11-12,15-18,22,25-27,31-32H,6,9-10,13-14,19-20H2,1-4H3,(H,30,33)/t25-,26+,27?/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate has a molecular weight of 562.73 g/mol, XLogP of 4.39, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-4-(cyclohexylmethoxy)-3-hydroxy-4-[(4-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 69224845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).