N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide

C31H35N3O7S — CID 91014211

IUPACN-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccc4c(c3C)OCO4)cc2o1
InChIInChI=1S/C31H35N3O7S/c1-19(2)16-34(42(37,38)23-10-12-25-29(15-23)41-21(4)32-25)17-27(35)26(14-22-8-6-5-7-9-22)33-31(36)24-11-13-28-30(20(24)3)40-18-39-28/h5-13,15,19,26-27,35H,14,16-18H2,1-4H3,(H,33,36)/t26-,27+/m0/s1
InChIKeyLZGISSSMQNSOQN-RRPNLBNLSA-N
MW593.70 g/mol
LogP4.22
Rot. Bonds11

About N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide

N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 91014211) has the molecular formula C31H35N3O7S and a molecular weight of 593.70 g/mol. Its IUPAC name is N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID91014211
Molecular FormulaC31H35N3O7S
Molecular Weight593.70 g/mol
Exact Mass593.22
IUPAC NameN-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide
SMILESCc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccc4c(c3C)OCO4)cc2o1
InChIInChI=1S/C31H35N3O7S/c1-19(2)16-34(42(37,38)23-10-12-25-29(15-23)41-21(4)32-25)17-27(35)26(14-22-8-6-5-7-9-22)33-31(36)24-11-13-28-30(20(24)3)40-18-39-28/h5-13,15,19,26-27,35H,14,16-18H2,1-4H3,(H,33,36)/t26-,27+/m0/s1
InChIKeyLZGISSSMQNSOQN-RRPNLBNLSA-N
XLogP4.22
TPSA131.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.70
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide with MolForge

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Related Compounds

N-[(2S,3R)-4-[(2-amino-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-(3,4-diamino-2,6-dimethylphenoxy)acetamide
CID 514409
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-methyl-3-methylsulfonylpropanamide
CID 22142349
[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-(4-phenylmethoxyphenyl)butan-2-yl]carbamic acid
CID 69010308
4-[[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]amino]-2,2,3-trimethyl-4-oxobutanoic acid
CID 20723648
N-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-hydroxy-2-methylbenzamide
CID 5276489
3-fluoro-N-[6-[[(2R,3S)-3-[(3-fluoro-2-methylbenzoyl)amino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2-methylbenzamide
CID 509658
[4-[1-benzofuran-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 141132858
N-[4-[benzenesulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]benzamide
CID 21060799
(2S)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methylpentanamide;hydrochloride
CID 162307639
N-[4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-2-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 18537552
(2R)-2-amino-N-[(2S,3R)-4-[1,3-benzodioxol-5-ylsulfonyl(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3-methyl-3-methylsulfonylbutanamide
CID 54550060
ethyl N-[6-[[3-(2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yloxycarbonylamino)-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]-1,3-benzoxazol-2-yl]carbamate
CID 69346665

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide (CID 91014211) is N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide is Cc1nc2ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)c3ccc4c(c3C)OCO4)cc2o1.
What is the InChIKey of N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is LZGISSSMQNSOQN-RRPNLBNLSA-N. The full InChI is InChI=1S/C31H35N3O7S/c1-19(2)16-34(42(37,38)23-10-12-25-29(15-23)41-21(4)32-25)17-27(35)26(14-22-8-6-5-7-9-22)33-31(36)24-11-13-28-30(20(24)3)40-18-39-28/h5-13,15,19,26-27,35H,14,16-18H2,1-4H3,(H,33,36)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide?
N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 593.70 g/mol, XLogP of 4.22, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-3-hydroxy-4-[(2-methyl-1,3-benzoxazol-6-yl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-4-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91014211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).