N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C35H46F2N4O5S — CID 58998596

IUPACN-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-9-30(10-5-2)47(45,46)23-32(40-34(43)27-13-8-14-39-20-27)35(44)41(21-25-12-7-11-24(6-3)15-25)22-33(42)31(38)18-26-16-28(36)19-29(37)17-26/h7-8,11-17,19-20,30-33,42H,4-6,9-10,18,21-23,38H2,1-3H3,(H,40,43)/t31-,32+,33+/m0/s1
InChIKeyXZHIRUZUNZQBGC-WIHCDAFUSA-N
MW672.84 g/mol
LogP4.36
Rot. Bonds18

About N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 58998596) has the molecular formula C35H46F2N4O5S and a molecular weight of 672.84 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
PubChem CID58998596
Molecular FormulaC35H46F2N4O5S
Molecular Weight672.84 g/mol
Exact Mass672.32
IUPAC NameN-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide
SMILESCCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-9-30(10-5-2)47(45,46)23-32(40-34(43)27-13-8-14-39-20-27)35(44)41(21-25-12-7-11-24(6-3)15-25)22-33(42)31(38)18-26-16-28(36)19-29(37)17-26/h7-8,11-17,19-20,30-33,42H,4-6,9-10,18,21-23,38H2,1-3H3,(H,40,43)/t31-,32+,33+/m0/s1
InChIKeyXZHIRUZUNZQBGC-WIHCDAFUSA-N
XLogP4.36
TPSA142.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.84
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 58998596) is N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CCCC(CCC)S(=O)(=O)C[C@@H](NC(=O)c1cccnc1)C(=O)N(Cc1cccc(CC)c1)C[C@@H](O)[C@@H](N)Cc1cc(F)cc(F)c1.
What is the InChIKey of N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
The InChIKey is XZHIRUZUNZQBGC-WIHCDAFUSA-N. The full InChI is InChI=1S/C35H46F2N4O5S/c1-4-9-30(10-5-2)47(45,46)23-32(40-34(43)27-13-8-14-39-20-27)35(44)41(21-25-12-7-11-24(6-3)15-25)22-33(42)31(38)18-26-16-28(36)19-29(37)17-26/h7-8,11-17,19-20,30-33,42H,4-6,9-10,18,21-23,38H2,1-3H3,(H,40,43)/t31-,32+,33+/m0/s1.
What are the key properties of N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide?
N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 672.84 g/mol, XLogP of 4.36, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-2-hydroxybutyl]-[(3-ethylphenyl)methyl]amino]-3-heptan-4-ylsulfonyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 58998596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).