N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide

C26H32N4O4 — CID 138469943

About N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide (PubChem CID 138469943) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• PubChem CID: 138469943
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide
• SMILES: CC(C)(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccnc1
• InChI: InChI=1S/C26H32N4O4/c1-26(2,3)30-25(34)22(31)20(14-17-8-5-4-6-9-17)28-24(33)21(15-18-11-12-18)29-23(32)19-10-7-13-27-16-19/h4-10,13,16,18,20-21H,11-12,14-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t20?,21-/m0/s1
• InChIKey: MZJQNFYVFKSCKC-LBAQZLPGSA-N
• XLogP: 2.19
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	2.19
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-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide (CID 138469943) is N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide is CC(C)(C)NC(=O)C(=O)C(Cc1ccccc1)NC(=O)[C@H](CC1CC1)NC(=O)c1cccnc1.

What is the InChIKey of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

The InChIKey is MZJQNFYVFKSCKC-LBAQZLPGSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-26(2,3)30-25(34)22(31)20(14-17-8-5-4-6-9-17)28-24(33)21(15-18-11-12-18)29-23(32)19-10-7-13-27-16-19/h4-10,13,16,18,20-21H,11-12,14-15H2,1-3H3,(H,28,33)(H,29,32)(H,30,34)/t20?,21-/m0/s1.

What are the key properties of N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide?

N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide has a molecular weight of 464.57 g/mol, XLogP of 2.19, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[4-(tert-butylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-3-cyclopropyl-1-oxopropan-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 138469943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).