N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide

C34H44F2N4O5S — CID 58966669

IUPACN-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCCC(CC)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/C34H44F2N4O5S/c1-4-10-28(6-3)46(44,45)22-31(40-33(42)29-13-7-8-14-38-29)34(43)39-30(18-25-16-26(35)19-27(36)17-25)32(41)21-37-20-24-12-9-11-23(5-2)15-24/h7-9,11-17,19,28,30-32,37,41H,4-6,10,18,20-22H2,1-3H3,(H,39,43)(H,40,42)/t28?,30-,31-,32+/m0/s1
InChIKeyZDMHKUSXOKOKMO-HZSHXVMRSA-N
MW658.81 g/mol
LogP3.89
Rot. Bonds18

About N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide (PubChem CID 58966669) has the molecular formula C34H44F2N4O5S and a molecular weight of 658.81 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-hexan-3-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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide
PubChem CID58966669
Molecular FormulaC34H44F2N4O5S
Molecular Weight658.81 g/mol
Exact Mass658.30
IUPAC NameN-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide
SMILESCCCC(CC)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/C34H44F2N4O5S/c1-4-10-28(6-3)46(44,45)22-31(40-33(42)29-13-7-8-14-38-29)34(43)39-30(18-25-16-26(35)19-27(36)17-25)32(41)21-37-20-24-12-9-11-23(5-2)15-24/h7-9,11-17,19,28,30-32,37,41H,4-6,10,18,20-22H2,1-3H3,(H,39,43)(H,40,42)/t28?,30-,31-,32+/m0/s1
InChIKeyZDMHKUSXOKOKMO-HZSHXVMRSA-N
XLogP3.89
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.81
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-hexan-3-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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide (CID 58966669) is N-[(2R)-1-[[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-3-hexan-3-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-hexan-3-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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide is CCCC(CC)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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide?
The InChIKey is ZDMHKUSXOKOKMO-HZSHXVMRSA-N. The full InChI is InChI=1S/C34H44F2N4O5S/c1-4-10-28(6-3)46(44,45)22-31(40-33(42)29-13-7-8-14-38-29)34(43)39-30(18-25-16-26(35)19-27(36)17-25)32(41)21-37-20-24-12-9-11-23(5-2)15-24/h7-9,11-17,19,28,30-32,37,41H,4-6,10,18,20-22H2,1-3H3,(H,39,43)(H,40,42)/t28?,30-,31-,32+/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-hexan-3-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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide has a molecular weight of 658.81 g/mol, XLogP of 3.89, 18 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-hexan-3-ylsulfonyl-1-oxopropan-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58966669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).