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

C35H47ClF2N4O5S — CID 162327314

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;hydrochloride

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 (PubChem CID 162327314) has the molecular formula C35H47ClF2N4O5S and a molecular weight of 709.30 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;hydrochloride.

Molecular Properties

• Compound Name: 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
• PubChem CID: 162327314
• Molecular Formula: C35H47ClF2N4O5S
• Molecular Weight: 709.30 g/mol
• Exact Mass: 708.29
• IUPAC Name: 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
• SMILES: 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.Cl
• InChI: InChI=1S/C35H46F2N4O5S.ClH/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);1H/t31-,32-,33+;/m0./s1
• InChIKey: PXMHPEKQRAICLM-WBAULYFBSA-N
• XLogP: 4.70
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.30
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

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;hydrochloride?

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;hydrochloride (CID 162327314) 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;hydrochloride.

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;hydrochloride?

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;hydrochloride 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.Cl.

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;hydrochloride?

The InChIKey is PXMHPEKQRAICLM-WBAULYFBSA-N. The full InChI is InChI=1S/C35H46F2N4O5S.ClH/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);1H/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;hydrochloride?

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 has a molecular weight of 709.30 g/mol, XLogP of 4.70, 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;hydrochloride is sourced from PubChem (CID 162327314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).