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

C38H53F2N3O5S — CID 142191807

IUPACN-[(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
SMILESCCCC(CCC)S(=O)(=O)CC(CNC(O)c1cccc(C)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C38H53F2N3O5S/c1-5-10-34(11-6-2)49(47,48)25-31(23-42-37(45)30-15-8-12-26(4)16-30)38(46)43-35(20-29-18-32(39)21-33(40)19-29)36(44)24-41-22-28-14-9-13-27(7-3)17-28/h8-9,12-19,21,31,34-37,41-42,44-45H,5-7,10-11,20,22-25H2,1-4H3,(H,43,46)/t31?,35-,36+,37?/m0/s1
InChIKeyFLKVFULEOBRDJO-JPAORHCGSA-N
MW701.92 g/mol
LogP5.29
Rot. Bonds21

About 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

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 (PubChem CID 142191807) has the molecular formula C38H53F2N3O5S and a molecular weight of 701.92 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID142191807
Molecular FormulaC38H53F2N3O5S
Molecular Weight701.92 g/mol
Exact Mass701.37
IUPAC NameN-[(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
SMILESCCCC(CCC)S(=O)(=O)CC(CNC(O)c1cccc(C)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C38H53F2N3O5S/c1-5-10-34(11-6-2)49(47,48)25-31(23-42-37(45)30-15-8-12-26(4)16-30)38(46)43-35(20-29-18-32(39)21-33(40)19-29)36(44)24-41-22-28-14-9-13-27(7-3)17-28/h8-9,12-19,21,31,34-37,41-42,44-45H,5-7,10-11,20,22-25H2,1-4H3,(H,43,46)/t31?,35-,36+,37?/m0/s1
InChIKeyFLKVFULEOBRDJO-JPAORHCGSA-N
XLogP5.29
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.92
LogP ≤ 55.29
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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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]-2-methylpropanamide
CID 10211520
2-amino-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonylpropanamide;hydrochloride
CID 158110318
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
(2R)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-heptan-4-ylsulfonyl-2-isocyanatopropanamide
CID 142673205
(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-[(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
(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
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
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
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
pyridin-4-ylmethyl 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]carbamate
CID 10146748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)S(=O)(=O)CC(CNC(O)c1cccc(C)c1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of 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?
The InChIKey is FLKVFULEOBRDJO-JPAORHCGSA-N. The full InChI is InChI=1S/C38H53F2N3O5S/c1-5-10-34(11-6-2)49(47,48)25-31(23-42-37(45)30-15-8-12-26(4)16-30)38(46)43-35(20-29-18-32(39)21-33(40)19-29)36(44)24-41-22-28-14-9-13-27(7-3)17-28/h8-9,12-19,21,31,34-37,41-42,44-45H,5-7,10-11,20,22-25H2,1-4H3,(H,43,46)/t31?,35-,36+,37?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 701.92 g/mol, XLogP of 5.29, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142191807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).