1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C32H40N4O4 — CID 139984730

About 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 139984730) has the molecular formula C32H40N4O4 and a molecular weight of 544.70 g/mol. Its IUPAC name is 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 139984730
• Molecular Formula: C32H40N4O4
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.30
• IUPAC Name: 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(CNCc2cccc(OC)c2)=NO)c1
• InChI: InChI=1S/C32H40N4O4/c1-4-17-36(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(35-39)23-33-22-25-13-9-16-28(19-25)40-3/h6-16,19,21,29,33,39H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-/m0/s1
• InChIKey: MWLWUWABCSAEKF-LJAQVGFWSA-N
• XLogP: 4.92
• TPSA: 103.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 139984730) is 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C(CNCc2cccc(OC)c2)=NO)c1.

What is the InChIKey of 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is MWLWUWABCSAEKF-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40N4O4/c1-4-17-36(18-5-2)32(38)27-15-10-14-26(21-27)31(37)34-29(20-24-11-7-6-8-12-24)30(35-39)23-33-22-25-13-9-16-28(19-25)40-3/h6-16,19,21,29,33,39H,4-5,17-18,20,22-23H2,1-3H3,(H,34,37)/t29-/m0/s1.

What are the key properties of 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.92, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S)-3-hydroxyimino-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 139984730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).