3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide

C35H44ClF2N3O5S — CID 58966738

IUPAC3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C)c1
InChIInChI=1S/C35H44ClF2N3O5S/c1-4-8-30(9-5-2)47(45,46)22-32(41-34(43)26-12-7-13-27(36)18-26)35(44)40-31(17-25-15-28(37)19-29(38)16-25)33(42)21-39-20-24-11-6-10-23(3)14-24/h6-7,10-16,18-19,30-33,39,42H,4-5,8-9,17,20-22H2,1-3H3,(H,40,44)(H,41,43)/t31-,32-,33+/m0/s1
InChIKeyAKYSKAOBUBBUFA-XFCANUNOSA-N
MW692.27 g/mol
LogP5.29
Rot. Bonds18

About 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide

3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide (PubChem CID 58966738) has the molecular formula C35H44ClF2N3O5S and a molecular weight of 692.27 g/mol. Its IUPAC name is 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
PubChem CID58966738
Molecular FormulaC35H44ClF2N3O5S
Molecular Weight692.27 g/mol
Exact Mass691.27
IUPAC Name3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide
SMILESCCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C)c1
InChIInChI=1S/C35H44ClF2N3O5S/c1-4-8-30(9-5-2)47(45,46)22-32(41-34(43)26-12-7-13-27(36)18-26)35(44)40-31(17-25-15-28(37)19-29(38)16-25)33(42)21-39-20-24-11-6-10-23(3)14-24/h6-7,10-16,18-19,30-33,39,42H,4-5,8-9,17,20-22H2,1-3H3,(H,40,44)(H,41,43)/t31-,32-,33+/m0/s1
InChIKeyAKYSKAOBUBBUFA-XFCANUNOSA-N
XLogP5.29
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.27
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-3-fluorobenzamide
CID 10212100
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-4-methylbenzamide
CID 58802530
N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]-2-methylpropanamide
CID 10211520
6-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide;hydrochloride
CID 158322557
(2S)-2-[(2-chloroacetyl)amino]-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 162333739
N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide;hydrochloride
CID 162327314
(2R)-2-(benzylcarbamoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58802742
(2S)-2-(3-acetamidopropanoylamino)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide
CID 58759966
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (2R)-2-[(3-chlorobenzoyl)amino]-3-heptan-4-ylsulfonylpropanoate
CID 154066418
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(heptan-4-ylsulfonylmethyl)-3-[[hydroxy-(3-methylphenyl)methyl]amino]propanamide
CID 142191807
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
1-acetyl-N-[(2S)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 10190437

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The IUPAC name of 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide (CID 58966738) is 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The canonical SMILES for 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide is CCCC(CCC)S(=O)(=O)C[C@H](NC(=O)c1cccc(Cl)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(C)c1.
What is the InChIKey of 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
The InChIKey is AKYSKAOBUBBUFA-XFCANUNOSA-N. The full InChI is InChI=1S/C35H44ClF2N3O5S/c1-4-8-30(9-5-2)47(45,46)22-32(41-34(43)26-12-7-13-27(36)18-26)35(44)40-31(17-25-15-28(37)19-29(38)16-25)33(42)21-39-20-24-11-6-10-23(3)14-24/h6-7,10-16,18-19,30-33,39,42H,4-5,8-9,17,20-22H2,1-3H3,(H,40,44)(H,41,43)/t31-,32-,33+/m0/s1.
What are the key properties of 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide?
3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide has a molecular weight of 692.27 g/mol, XLogP of 5.29, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methylphenyl)methylamino]butan-2-yl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 58966738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).