4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid

C38H55N5O6 — CID 85042945

About 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid

4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid (PubChem CID 85042945) has the molecular formula C38H55N5O6 and a molecular weight of 677.89 g/mol. Its IUPAC name is 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid
• PubChem CID: 85042945
• Molecular Formula: C38H55N5O6
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.42
• IUPAC Name: 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(C)(C)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.NC1CCC(O)CC1
• InChI: InChI=1S/C32H42N4O5.C6H13NO/c1-31(2,3)27(37)20-36-26-17-10-9-16-25(26)35(23-14-7-6-8-15-23)19-24(28(36)38)34-30(41)33-22-13-11-12-21(18-22)32(4,5)29(39)40;7-5-1-3-6(8)4-2-5/h9-13,16-18,23-24H,6-8,14-15,19-20H2,1-5H3,(H,39,40)(H2,33,34,41);5-6,8H,1-4,7H2
• InChIKey: ANYJYJRCRXQTSE-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 165.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid?

The IUPAC name of 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid (CID 85042945) is 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(C)(C)C(=O)O)c2)CN(C2CCCCC2)c2ccccc21.NC1CCC(O)CC1.

What is the InChIKey of 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid?

The InChIKey is ANYJYJRCRXQTSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N4O5.C6H13NO/c1-31(2,3)27(37)20-36-26-17-10-9-16-25(26)35(23-14-7-6-8-15-23)19-24(28(36)38)34-30(41)33-22-13-11-12-21(18-22)32(4,5)29(39)40;7-5-1-3-6(8)4-2-5/h9-13,16-18,23-24H,6-8,14-15,19-20H2,1-5H3,(H,39,40)(H2,33,34,41);5-6,8H,1-4,7H2.

What are the key properties of 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid?

4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid has a molecular weight of 677.89 g/mol, XLogP of 5.59, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminocyclohexan-1-ol;2-[3-[[1-cyclohexyl-5-(3,3-dimethyl-2-oxobutyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamoylamino]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 85042945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).