N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide

C33H32N4O4 — CID 58426253

About N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide

N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide (PubChem CID 58426253) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
• PubChem CID: 58426253
• Molecular Formula: C33H32N4O4
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.24
• IUPAC Name: N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccccc1)C(=O)CCCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)c1ccncc1
• InChI: InChI=1S/C33H32N4O4/c38-30(28(22-24-8-3-1-4-9-24)36-32(40)26-14-18-34-19-15-26)12-7-13-31(39)29(23-25-10-5-2-6-11-25)37-33(41)27-16-20-35-21-17-27/h1-6,8-11,14-21,28-29H,7,12-13,22-23H2,(H,36,40)(H,37,41)/t28-,29-/m0/s1
• InChIKey: KCMIKBLRDHYXIX-VMPREFPWSA-N
• XLogP: 4.17
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide (CID 58426253) is N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)CCCC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccncc1)c1ccncc1.

What is the InChIKey of N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide?

The InChIKey is KCMIKBLRDHYXIX-VMPREFPWSA-N. The full InChI is InChI=1S/C33H32N4O4/c38-30(28(22-24-8-3-1-4-9-24)36-32(40)26-14-18-34-19-15-26)12-7-13-31(39)29(23-25-10-5-2-6-11-25)37-33(41)27-16-20-35-21-17-27/h1-6,8-11,14-21,28-29H,7,12-13,22-23H2,(H,36,40)(H,37,41)/t28-,29-/m0/s1.

What are the key properties of N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide?

N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide has a molecular weight of 548.64 g/mol, XLogP of 4.17, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,8S)-3,7-dioxo-1,9-diphenyl-8-(pyridine-4-carbonylamino)nonan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 58426253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).