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

C25H35N3O7S — CID 15947684

IUPACN'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C25H35N3O7S/c1-18(29)16-28(36(33,34)21-11-7-10-20(15-21)35-3)17-23(30)22(14-19-8-5-4-6-9-19)27-25(32)13-12-24(31)26-2/h4-11,15,18,22-23,29-30H,12-14,16-17H2,1-3H3,(H,26,31)(H,27,32)/t18-,22-,23+/m0/s1
InChIKeyPUILPMKESPMMSZ-OFAXGOBFSA-N
MW521.64 g/mol
LogP0.68
Rot. Bonds14

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

N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide (PubChem CID 15947684) has the molecular formula C25H35N3O7S and a molecular weight of 521.64 g/mol. Its IUPAC name is N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide
PubChem CID15947684
Molecular FormulaC25H35N3O7S
Molecular Weight521.64 g/mol
Exact Mass521.22
IUPAC NameN'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(OC)c1
InChIInChI=1S/C25H35N3O7S/c1-18(29)16-28(36(33,34)21-11-7-10-20(15-21)35-3)17-23(30)22(14-19-8-5-4-6-9-19)27-25(32)13-12-24(31)26-2/h4-11,15,18,22-23,29-30H,12-14,16-17H2,1-3H3,(H,26,31)(H,27,32)/t18-,22-,23+/m0/s1
InChIKeyPUILPMKESPMMSZ-OFAXGOBFSA-N
XLogP0.68
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 50.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-(11-{2-[Benzenesulfonyl-(3-Methyl-Butyl)-Amino]-1-Hydroxy-Ethyl}-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-8-Yl)-Acetamide, Inhibitor 2
CID 466959
[(3R)-oxepan-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023936
[(4S)-oxepan-4-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 25023937
N-[2-Hydroxy-2-(8-Isopropyl-6,9-Dioxo-2-Oxa-7,10-Diaza-Bicyclo[11.2.2]Heptadeca-1(16),13(17),14-Trien-11-Yl)-Ethyl]-N-(3-Methyl-Butyl)-Benzenesulfonamide,Inhibitor 3
CID 466960
Carbamic acid, [(1S)-1-[[[(1S,2R)-3-[(cyclopentyloxy)[(4-methoxyphenyl)sulfonyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]-2,2-dimethylpropyl]-, methyl ester
CID 5279201
2-[(Dichloroacetyl)amino]ethyl [(2s,3r)-3-Hydroxy-4-{[(4-Methoxyphenyl)sulfonyl][(2s)-2-Methylbutyl]amino}-1-Phenylbutan-2-Yl]carbamate
CID 25098467
N-{(1s,2r)-1-Benzyl-3-[(Cyclopropylmethyl)(2-Furylsulfonyl)amino]-2-Hydroxypropyl}-N'-Methylsuccinamide
CID 15947913
[(3S)-tetrahydrothiophen-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472696
[(3S)-tetrahydrofuran-3-yl] N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutyl-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 472700
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isopropoxy-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 5279193
tert-butyl (1S,2R)-1-benzyl-3-{(1-ethylpropoxy)[(4-methoxyphenyl)sulfonyl]amino}-2-hydroxypropylcarbamate
CID 5279194
tert-butyl N-[(1S,2R)-1-benzyl-2-hydroxy-3-[isobutoxy-(4-methoxyphenyl)sulfonyl-amino]propyl]carbamate
CID 5279195

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide (CID 15947684) is N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide is CNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(C[C@H](C)O)S(=O)(=O)c1cccc(OC)c1.
What is the InChIKey of N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide?
The InChIKey is PUILPMKESPMMSZ-OFAXGOBFSA-N. The full InChI is InChI=1S/C25H35N3O7S/c1-18(29)16-28(36(33,34)21-11-7-10-20(15-21)35-3)17-23(30)22(14-19-8-5-4-6-9-19)27-25(32)13-12-24(31)26-2/h4-11,15,18,22-23,29-30H,12-14,16-17H2,1-3H3,(H,26,31)(H,27,32)/t18-,22-,23+/m0/s1.
What are the key properties of N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide?
N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide has a molecular weight of 521.64 g/mol, XLogP of 0.68, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S,3R)-3-hydroxy-4-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonylamino]-1-phenylbutan-2-yl]-N-methylbutanediamide is sourced from PubChem (CID 15947684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).