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

C35H46F2N4O5S — CID 58802400

IUPACN-[(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
SMILESCCCC(CCC)S(=O)(=O)C[C@H](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-XFCANUNOSA-N
MW672.84 g/mol
LogP4.28
Rot. Bonds19

About 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

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 (PubChem CID 58802400) has the molecular formula C35H46F2N4O5S and a molecular weight of 672.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID58802400
Molecular FormulaC35H46F2N4O5S
Molecular Weight672.84 g/mol
Exact Mass672.32
IUPAC NameN-[(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
SMILESCCCC(CCC)S(=O)(=O)C[C@H](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-XFCANUNOSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 58802400) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(CCC)S(=O)(=O)C[C@H](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-[(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?
The InChIKey is QIMFIJHRWRJNFR-XFCANUNOSA-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-[(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?
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 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-[(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 is sourced from PubChem (CID 58802400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).