N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide

C27H32F2N4O4 — CID 176647977

About N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide

N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide (PubChem CID 176647977) has the molecular formula C27H32F2N4O4 and a molecular weight of 514.57 g/mol. Its IUPAC name is N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
• PubChem CID: 176647977
• Molecular Formula: C27H32F2N4O4
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide
• SMILES: CC[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
• InChI: InChI=1S/C27H32F2N4O4/c1-2-21(32-24(35)19-11-13-27(28,29)14-12-19)25(36)33-22(16-18-8-4-3-5-9-18)23(34)26(37)31-17-20-10-6-7-15-30-20/h3-10,15,19,21-22H,2,11-14,16-17H2,1H3,(H,31,37)(H,32,35)(H,33,36)/t21-,22-/m1/s1
• InChIKey: UWGOVVKLVBONPR-FGZHOGPDSA-N
• XLogP: 2.71
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?

The IUPAC name of N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide (CID 176647977) is N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?

The canonical SMILES for N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide is CC[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1.

What is the InChIKey of N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?

The InChIKey is UWGOVVKLVBONPR-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H32F2N4O4/c1-2-21(32-24(35)19-11-13-27(28,29)14-12-19)25(36)33-22(16-18-8-4-3-5-9-18)23(34)26(37)31-17-20-10-6-7-15-30-20/h3-10,15,19,21-22H,2,11-14,16-17H2,1H3,(H,31,37)(H,32,35)(H,33,36)/t21-,22-/m1/s1.

What are the key properties of N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide?

N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide has a molecular weight of 514.57 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[[(2R)-3,4-dioxo-1-phenyl-4-(pyridin-2-ylmethylamino)butan-2-yl]amino]-1-oxobutan-2-yl]-4,4-difluorocyclohexane-1-carboxamide is sourced from PubChem (CID 176647977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).