2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

C32H56N6O4 — CID 57078688

About 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide

2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (PubChem CID 57078688) has the molecular formula C32H56N6O4 and a molecular weight of 588.84 g/mol. Its IUPAC name is 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• PubChem CID: 57078688
• Molecular Formula: C32H56N6O4
• Molecular Weight: 588.84 g/mol
• Exact Mass: 588.44
• IUPAC Name: 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide
• SMILES: CNC(NC)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC1CCCCC1)C(=O)NC(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C32H56N6O4/c1-31(2,3)26(36-29(41)27(33-7)34-8)28(40)35-24(19-22-15-11-9-12-16-22)25(39)21-38(30(42)37-32(4,5)6)20-23-17-13-10-14-18-23/h9,11-12,15-16,23-27,33-34,39H,10,13-14,17-21H2,1-8H3,(H,35,40)(H,36,41)(H,37,42)
• InChIKey: JLYKEKLVMXSVLC-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 134.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.84
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The IUPAC name of 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide (CID 57078688) is 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide.

What is the SMILES notation for 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The canonical SMILES for 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is CNC(NC)C(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(CC1CCCCC1)C(=O)NC(C)(C)C)C(C)(C)C.

What is the InChIKey of 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

The InChIKey is JLYKEKLVMXSVLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N6O4/c1-31(2,3)26(36-29(41)27(33-7)34-8)28(40)35-24(19-22-15-11-9-12-16-22)25(39)21-38(30(42)37-32(4,5)6)20-23-17-13-10-14-18-23/h9,11-12,15-16,23-27,33-34,39H,10,13-14,17-21H2,1-8H3,(H,35,40)(H,36,41)(H,37,42).

What are the key properties of 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide?

2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide has a molecular weight of 588.84 g/mol, XLogP of 2.76, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,2-bis(methylamino)acetyl]amino]-N-[4-[tert-butylcarbamoyl(cyclohexylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-3,3-dimethylbutanamide is sourced from PubChem (CID 57078688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).