N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide

C36H43N3O4 — CID 124635301

About N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide

N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide (PubChem CID 124635301) has the molecular formula C36H43N3O4 and a molecular weight of 581.76 g/mol. Its IUPAC name is N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
• PubChem CID: 124635301
• Molecular Formula: C36H43N3O4
• Molecular Weight: 581.76 g/mol
• Exact Mass: 581.33
• IUPAC Name: N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide
• SMILES: C/C(=N/NC(=O)Cc1ccccc1)[C@H](CN(CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C36H43N3O4/c1-24(2)21-39(22-25(3)4)23-30(26(5)37-38-32(40)20-27-14-8-6-9-15-27)33(28-16-10-7-11-17-28)34-35(41)29-18-12-13-19-31(29)43-36(34)42/h6-19,24-25,30,33,41H,20-23H2,1-5H3,(H,38,40)/b37-26-/t30-,33-/m0/s1
• InChIKey: KGCNMUPIDXGGMU-ZFKQNQMASA-N
• XLogP: 6.60
• TPSA: 95.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.76
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide?

The IUPAC name of N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide (CID 124635301) is N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide.

What is the SMILES notation for N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide?

The canonical SMILES for N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide is C/C(=N/NC(=O)Cc1ccccc1)[C@H](CN(CC(C)C)CC(C)C)[C@H](c1ccccc1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide?

The InChIKey is KGCNMUPIDXGGMU-ZFKQNQMASA-N. The full InChI is InChI=1S/C36H43N3O4/c1-24(2)21-39(22-25(3)4)23-30(26(5)37-38-32(40)20-27-14-8-6-9-15-27)33(28-16-10-7-11-17-28)34-35(41)29-18-12-13-19-31(29)43-36(34)42/h6-19,24-25,30,33,41H,20-23H2,1-5H3,(H,38,40)/b37-26-/t30-,33-/m0/s1.

What are the key properties of N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide?

N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide has a molecular weight of 581.76 g/mol, XLogP of 6.60, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[(3S,4R)-3-[[bis(2-methylpropyl)amino]methyl]-4-(4-hydroxy-2-oxochromen-3-yl)-4-phenylbutan-2-ylidene]amino]-2-phenylacetamide is sourced from PubChem (CID 124635301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).