1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide

C34H42F2N4O4S — CID 57451560

IUPAC1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide
SMILESCCCCn1ccc2c(N(C)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C34H42F2N4O4S/c1-5-7-12-40-13-11-29-31(39(3)45(4,43)44)18-26(19-32(29)40)34(42)38-30(17-25-15-27(35)20-28(36)16-25)33(41)22-37-21-24-10-8-9-23(6-2)14-24/h8-11,13-16,18-20,30,33,37,41H,5-7,12,17,21-22H2,1-4H3,(H,38,42)/t30-,33-/m0/s1
InChIKeyZYOVFMNVDXAWFJ-DITALETJSA-N
MW640.80 g/mol
LogP5.17
Rot. Bonds15

About 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide

1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide (PubChem CID 57451560) has the molecular formula C34H42F2N4O4S and a molecular weight of 640.80 g/mol. Its IUPAC name is 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide.

Molecular Properties

Compound Name1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide
PubChem CID57451560
Molecular FormulaC34H42F2N4O4S
Molecular Weight640.80 g/mol
Exact Mass640.29
IUPAC Name1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide
SMILESCCCCn1ccc2c(N(C)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21
InChIInChI=1S/C34H42F2N4O4S/c1-5-7-12-40-13-11-29-31(39(3)45(4,43)44)18-26(19-32(29)40)34(42)38-30(17-25-15-27(35)20-28(36)16-25)33(41)22-37-21-24-10-8-9-23(6-2)14-24/h8-11,13-16,18-20,30,33,37,41H,5-7,12,17,21-22H2,1-4H3,(H,38,42)/t30-,33-/m0/s1
InChIKeyZYOVFMNVDXAWFJ-DITALETJSA-N
XLogP5.17
TPSA103.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.80
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetyl-1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]indole-6-carboxamide
CID 57451599
1-butyl-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-(2,2,2-trifluoroacetyl)indole-6-carboxamide
CID 21085187
2-(1-butyl-2-oxo-4-pyridinyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]acetamide
CID 57487540
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
1-butyl-N-[(2S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]butan-2-yl]-4-methylindole-6-carboxamide
CID 142242820
1-N-butyl-3-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzene-1,3-dicarboxamide
CID 69414664
3-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-methylindole-5-carboxamide
CID 57451584
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(propyl)sulfamoyl]benzamide
CID 21085093
3-(butylaminomethyl)-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-5-methylbenzamide;dihydrochloride
CID 68609841
(2S)-2-amino-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]hexanamide
CID 21085298
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]pyridine-3-carboxamide
CID 21086260

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide?
The IUPAC name of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide (CID 57451560) is 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide.
What is the SMILES notation for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide?
The canonical SMILES for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide is CCCCn1ccc2c(N(C)S(C)(=O)=O)cc(C(=O)N[C@@H](Cc3cc(F)cc(F)c3)[C@@H](O)CNCc3cccc(CC)c3)cc21.
What is the InChIKey of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide?
The InChIKey is ZYOVFMNVDXAWFJ-DITALETJSA-N. The full InChI is InChI=1S/C34H42F2N4O4S/c1-5-7-12-40-13-11-29-31(39(3)45(4,43)44)18-26(19-32(29)40)34(42)38-30(17-25-15-27(35)20-28(36)16-25)33(41)22-37-21-24-10-8-9-23(6-2)14-24/h8-11,13-16,18-20,30,33,37,41H,5-7,12,17,21-22H2,1-4H3,(H,38,42)/t30-,33-/m0/s1.
What are the key properties of 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide?
1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide has a molecular weight of 640.80 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-[methyl(methylsulfonyl)amino]indole-6-carboxamide is sourced from PubChem (CID 57451560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).