methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

C28H39F2N3O6S — CID 10281819

IUPACmethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C28H39F2N3O6S/c1-4-6-10-40(37,38)18-25(33-28(36)39-3)27(35)32-24(14-21-12-22(29)15-23(30)13-21)26(34)17-31-16-20-9-7-8-19(5-2)11-20/h7-9,11-13,15,24-26,31,34H,4-6,10,14,16-18H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,26+/m0/s1
InChIKeyPWINHDRBCUZSHX-JIMJEQGWSA-N
MW583.70 g/mol
LogP2.64
Rot. Bonds16

About methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 10281819) has the molecular formula C28H39F2N3O6S and a molecular weight of 583.70 g/mol. Its IUPAC name is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID10281819
Molecular FormulaC28H39F2N3O6S
Molecular Weight583.70 g/mol
Exact Mass583.25
IUPAC Namemethyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate
SMILESCCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C28H39F2N3O6S/c1-4-6-10-40(37,38)18-25(33-28(36)39-3)27(35)32-24(14-21-12-22(29)15-23(30)13-21)26(34)17-31-16-20-9-7-8-19(5-2)11-20/h7-9,11-13,15,24-26,31,34H,4-6,10,14,16-18H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,26+/m0/s1
InChIKeyPWINHDRBCUZSHX-JIMJEQGWSA-N
XLogP2.64
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.70
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

N~2~-Acetyl-N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{(2-Thienylmethyl)[(2,4,5-Trifluorophenyl)sulfonyl]amino}propyl]-L-Alaninamide
CID 15947280
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(4R)-2,2-dioxo-6-propan-2-yl-3,4-dihydro-1H-isothiochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 10028131
N-{(S)-2-(butane-1-sulfonyl)-1-[(1S,2R)-1-(3,5-difluoro-benzyl)-3-(3-ethyl-benzylamino)-2-hydroxy-propylcarbamoyl]-ethyl}-isobutyramide
CID 10121332
2-acetamidoethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10122378
(S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-2-acetamido-3-(butylsulfonyl)propanamide
CID 10144519
2,2,2-trifluoroethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10146227
(S)-N-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl)-3-(butylsulfonyl)-2-(2-methoxyacetamido)propanamide
CID 10167550
methyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10168098
benzyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 44430097
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13891140
{1-[1-(1-Cyclohexylmethyl-4-ethanesulfonyl-2-hydroxy-butylcarbamoyl)-ethylcarbamoyl]-2-phenyl-ethyl}-carbamic acid tert-butyl ester
CID 13891142
(1-{1-[1-Cyclohexylmethyl-2-hydroxy-4-(propane-2-sulfonyl)-butylcarbamoyl]-3-methyl-butylcarbamoyl}-2-phenyl-ethyl)-carbamic acid tert-butyl ester
CID 13891144

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate (CID 10281819) is methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is CCCCS(=O)(=O)C[C@@H](NC(=O)OC)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is PWINHDRBCUZSHX-JIMJEQGWSA-N. The full InChI is InChI=1S/C28H39F2N3O6S/c1-4-6-10-40(37,38)18-25(33-28(36)39-3)27(35)32-24(14-21-12-22(29)15-23(30)13-21)26(34)17-31-16-20-9-7-8-19(5-2)11-20/h7-9,11-13,15,24-26,31,34H,4-6,10,14,16-18H2,1-3H3,(H,32,35)(H,33,36)/t24-,25+,26+/m0/s1.
What are the key properties of methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate?
methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 583.70 g/mol, XLogP of 2.64, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-butylsulfonyl-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10281819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).