(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide

C30H34F2N4O3 — CID 54309235

IUPAC(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)N(C)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C30H34F2N4O3/c1-21(2)26(35-29(39)36(3)25-16-10-11-19-33-25)28(38)34-24(20-23-14-8-5-9-15-23)27(37)30(31,32)18-17-22-12-6-4-7-13-22/h4-16,19,21,24,26H,17-18,20H2,1-3H3,(H,34,38)(H,35,39)/t24-,26-/m0/s1
InChIKeySJSKNBGKZJSXNJ-AHWVRZQESA-N
MW536.62 g/mol
LogP4.82
Rot. Bonds12

About (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide

(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide (PubChem CID 54309235) has the molecular formula C30H34F2N4O3 and a molecular weight of 536.62 g/mol. Its IUPAC name is (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide
PubChem CID54309235
Molecular FormulaC30H34F2N4O3
Molecular Weight536.62 g/mol
Exact Mass536.26
IUPAC Name(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide
SMILESCC(C)[C@H](NC(=O)N(C)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1
InChIInChI=1S/C30H34F2N4O3/c1-21(2)26(35-29(39)36(3)25-16-10-11-19-33-25)28(38)34-24(20-23-14-8-5-9-15-23)27(37)30(31,32)18-17-22-12-6-4-7-13-22/h4-16,19,21,24,26H,17-18,20H2,1-3H3,(H,34,38)(H,35,39)/t24-,26-/m0/s1
InChIKeySJSKNBGKZJSXNJ-AHWVRZQESA-N
XLogP4.82
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide (CID 54309235) is (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide is CC(C)[C@H](NC(=O)N(C)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)CCc1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide?
The InChIKey is SJSKNBGKZJSXNJ-AHWVRZQESA-N. The full InChI is InChI=1S/C30H34F2N4O3/c1-21(2)26(35-29(39)36(3)25-16-10-11-19-33-25)28(38)34-24(20-23-14-8-5-9-15-23)27(37)30(31,32)18-17-22-12-6-4-7-13-22/h4-16,19,21,24,26H,17-18,20H2,1-3H3,(H,34,38)(H,35,39)/t24-,26-/m0/s1.
What are the key properties of (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide?
(2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide has a molecular weight of 536.62 g/mol, XLogP of 4.82, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-4,4-difluoro-3-oxo-1,6-diphenylhexan-2-yl]-3-methyl-2-[[methyl(pyridin-2-yl)carbamoyl]amino]butanamide is sourced from PubChem (CID 54309235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).