N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide

C23H31N3O6S — CID 15947913

IUPACN'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeyIKOPFHKAECNGQI-VQTJNVASSA-N
MW477.58 g/mol
LogP1.29
Rot. Bonds13

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

N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (PubChem CID 15947913) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.

Molecular Properties

Compound NameN'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
PubChem CID15947913
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
SMILESCNC(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN(CC1CC1)S(=O)(=O)c1ccco1
InChIInChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeyIKOPFHKAECNGQI-VQTJNVASSA-N
XLogP1.29
TPSA128.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1s,2r)-1-Benzyl-3-{(Cyclopropylmethyl)[(3-Methoxyphenyl)sulfonyl]amino}-2-Hydroxypropyl]-N'-Methylsuccinamide
CID 15947593
N'-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2R)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonyl-amino]propyl]-N-methyl-butanediamide
CID 15947685
Carb-KB51
CID 54592288
N'-[(1S,2R)-1-benzyl-3-[2-furylsulfonyl-[(2R)-2-hydroxypropyl]amino]-2-hydroxy-propyl]-N-methyl-butanediamide
CID 15947914
N'-[(1S,2R)-1-benzyl-2-hydroxy-3-[[(2S)-2-hydroxypropyl]-(3-methoxyphenyl)sulfonyl-amino]propyl]-N-methyl-butanediamide
CID 15947684
N'-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide
CID 44581785
2-[(1S)-cyclopent-2-en-1-yl]-N-[(2S,3R)-4-[furan-2-ylsulfonyl-[(2S)-2-hydroxypropyl]amino]-3-hydroxy-1-phenylbutan-2-yl]acetamide
CID 44581904
N-[(1S,2R)-1-benzyl-3-[cyclopropylmethyl(2-furylsulfonyl)amino]-2-hydroxy-propyl]-2-[(1S)-cyclopent-2-en-1-yl]acetamide
CID 15948028
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3R)-pyrrolidin-3-yl]acetamide
CID 147983629
HIV-1 protease-IN-11
CID 168510586
(3S)-N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]pyrrolidine-3-carboxamide
CID 172457729
N-[(2S,3R)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]-2-[(3S)-pyrrolidin-3-yl]acetamide
CID 172460331

Frequently Asked Questions

What is the IUPAC name of N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The IUPAC name of N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide (CID 15947913) is N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide.
What is the SMILES notation for N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The canonical SMILES for N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-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)c1ccco1.
What is the InChIKey of N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
The InChIKey is IKOPFHKAECNGQI-VQTJNVASSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-24-21(28)11-12-22(29)25-19(14-17-6-3-2-4-7-17)20(27)16-26(15-18-9-10-18)33(30,31)23-8-5-13-32-23/h2-8,13,18-20,27H,9-12,14-16H2,1H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1.
What are the key properties of N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide?
N'-[(2S,3R)-4-[cyclopropylmethyl(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide has a molecular weight of 477.58 g/mol, XLogP of 1.29, 13 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(furan-2-ylsulfonyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-N-methylbutanediamide is sourced from PubChem (CID 15947913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).