N-[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

C35H46F2N4O5S — CID 58759950

IUPACN-[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
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(45,46)23-32(41-34(43)30-14-7-8-15-39-30)35(44)40-31(19-26-17-27(36)20-28(37)18-26)33(42)22-38-21-25-13-9-12-24(6-3)16-25/h7-9,12-18,20,29,31-33,38,42H,4-6,10-11,19,21-23H2,1-3H3,(H,40,44)(H,41,43)/t31-,32?,33+/m0/s1
InChIKeyQIMFIJHRWRJNFR-LJTKZVQESA-N
MW672.84 g/mol
LogP4.28
Rot. Bonds19

About N-[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

N-[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 (PubChem CID 58759950) has the molecular formula C35H46F2N4O5S and a molecular weight of 672.84 g/mol. Its IUPAC name is N-[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.

Molecular Properties

Compound NameN-[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
PubChem CID58759950
Molecular FormulaC35H46F2N4O5S
Molecular Weight672.84 g/mol
Exact Mass672.32
IUPAC NameN-[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
SMILESCCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1
InChIInChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(45,46)23-32(41-34(43)30-14-7-8-15-39-30)35(44)40-31(19-26-17-27(36)20-28(37)18-26)33(42)22-38-21-25-13-9-12-24(6-3)16-25/h7-9,12-18,20,29,31-33,38,42H,4-6,10-11,19,21-23H2,1-3H3,(H,40,44)(H,41,43)/t31-,32?,33+/m0/s1
InChIKeyQIMFIJHRWRJNFR-LJTKZVQESA-N
XLogP4.28
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.84
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[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 with MolForge

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Related Compounds

N-(4-((1R,3R,4S,5S)-3-amino-4-(2-hydroxyethylsulfonyl)-5-methylcyclohexyl)pyridin-3-yl)-6-(2,6-difluorophenyl)-5-fluoropicolinamide
CID 90055863
N-[(1S)-1-[[(5S)-5-[(4-aminophenyl)sulfonyl-isobutyl-amino]-6-hydroxy-hexyl]carbamoyl]-2,2-diphenyl-ethyl]pyridine-2-carboxamide
CID 514016
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-yl)nicotinamide
CID 10145940
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-yl)isonicotinamide
CID 10211405
pyridin-3-ylmethyl (S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-ylcarbamate
CID 10283187
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(butylsulfonyl)-1-oxopropan-2-yl)pyrazine-2-carboxamide
CID 10304728
N-((S)-1-((2S,3R)-4-(3-ethylbenzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-ylamino)-3-(heptan-4-ylsulfonyl)-1-oxopropan-2-yl)nicotinamide
CID 44430096
Hydroxyethylamine-based inhibitor 16a
CID 6539267
Hydroxyethylamine-based inhibitor 16b
CID 6539268
Hydroxyethylamine-based inhibitor 17b
CID 6539273
Hydroxyethylamine-based inhibitor 17a
CID 6539274
Hydroxyethylamine-based inhibitor 17c
CID 6539275

Frequently Asked Questions

What is the IUPAC name of N-[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?
The IUPAC name of N-[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 (CID 58759950) is N-[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.
What is the SMILES notation for N-[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?
The canonical SMILES for N-[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 is CCCC(CCC)S(=O)(=O)CC(NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNCc1cccc(CC)c1.
What is the InChIKey of N-[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?
The InChIKey is QIMFIJHRWRJNFR-LJTKZVQESA-N. The full InChI is InChI=1S/C35H46F2N4O5S/c1-4-10-29(11-5-2)47(45,46)23-32(41-34(43)30-14-7-8-15-39-30)35(44)40-31(19-26-17-27(36)20-28(37)18-26)33(42)22-38-21-25-13-9-12-24(6-3)16-25/h7-9,12-18,20,29,31-33,38,42H,4-6,10-11,19,21-23H2,1-3H3,(H,40,44)(H,41,43)/t31-,32?,33+/m0/s1.
What are the key properties of N-[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?
N-[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 has a molecular weight of 672.84 g/mol, XLogP of 4.28, 19 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[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 is sourced from PubChem (CID 58759950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).