N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

C26H35N3O6S — CID 15947593

IUPACN'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKeyXCGCXCBWFPNYSI-BJKOFHAPSA-N
MW517.65 g/mol
LogP1.71
Rot. Bonds14

About N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (PubChem CID 15947593) has the molecular formula C26H35N3O6S and a molecular weight of 517.65 g/mol. Its IUPAC name is N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
PubChem CID15947593
Molecular FormulaC26H35N3O6S
Molecular Weight517.65 g/mol
Exact Mass517.22
IUPAC NameN'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1
InChIKeyXCGCXCBWFPNYSI-BJKOFHAPSA-N
XLogP1.71
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 15947689
[(2S,3S)-4-[(4-cyano-2,2-dimethylbutyl)-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 68932933
methyl (3S)-3-[[(3R)-3-hydroxy-4-[(3-methoxyphenyl)sulfonyl-[(2R)-2-methylbutyl]amino]-1-phenylbutan-2-yl]carbamoyloxy]butanoate
CID 145483946
[(2R)-2-acetamido-3-amino-3-oxopropyl] N-[(3R)-4-[2-ethylbutyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 145483873
[(3S)-oxolan-3-yl] N-[(3S)-4-[cyclopentylmethyl-(4-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 22868228
N-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methylphenyl)sulfonylamino]-1-phenylbutan-2-yl]-4-oxohexanamide
CID 58358970
tert-butyl N-[3-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-2-hydroxy-4-phenylbutyl]carbamate
CID 69137259
3-(4-hydroxy-3-methoxyphenyl)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]propanamide
CID 164627367
N-[(2S)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-(2-methylphenoxy)acetamide
CID 54511026
2-(2,6-dimethylphenoxy)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]acetamide
CID 5276500
[(2S,3S)-4-[(3-aminophenyl)sulfonyl-cyclopentyloxyamino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 87740373
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-methylsulfonylpropanamide;hydrochloride
CID 161311418

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (CID 15947593) is N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The InChIKey is XCGCXCBWFPNYSI-BJKOFHAPSA-N. The full InChI is InChI=1S/C26H35N3O6S/c1-27-25(31)13-14-26(32)28-23(15-19-7-4-3-5-8-19)24(30)18-29(17-20-11-12-20)36(33,34)22-10-6-9-21(16-22)35-2/h3-10,16,20,23-24,30H,11-15,17-18H2,1-2H3,(H,27,31)(H,28,32)/t23-,24+/m0/s1.
What are the key properties of N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide has a molecular weight of 517.65 g/mol, XLogP of 1.71, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3R)-4-[cyclopropylmethyl-(3-methoxyphenyl)sulfonylamino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide is sourced from PubChem (CID 15947593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).