2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane

C31H45N3O4 — CID 142099917

About 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane

2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane (PubChem CID 142099917) has the molecular formula C31H45N3O4 and a molecular weight of 523.72 g/mol. Its IUPAC name is 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane.

Molecular Properties

• Compound Name: 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane
• PubChem CID: 142099917
• Molecular Formula: C31H45N3O4
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.34
• IUPAC Name: 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane
• SMILES: C=CCC(CC=C)(CC(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O)C(=O)O.CC(C)C
• InChI: InChI=1S/C27H35N3O4.C4H10/c1-4-16-27(17-5-2,26(33)34)18-22(31)28-24-25(32)30(3)21-15-11-10-14-20(21)23(29-24)19-12-8-6-7-9-13-19;1-4(2)3/h4-5,10-11,14-15,19,24H,1-2,6-9,12-13,16-18H2,3H3,(H,28,31)(H,33,34);4H,1-3H3
• InChIKey: LEICCUXOOUDBIJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 99.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane?

The IUPAC name of 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane (CID 142099917) is 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane.

What is the SMILES notation for 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane?

The canonical SMILES for 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane is C=CCC(CC=C)(CC(=O)NC1N=C(C2CCCCCC2)c2ccccc2N(C)C1=O)C(=O)O.CC(C)C.

What is the InChIKey of 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane?

The InChIKey is LEICCUXOOUDBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4.C4H10/c1-4-16-27(17-5-2,26(33)34)18-22(31)28-24-25(32)30(3)21-15-11-10-14-20(21)23(29-24)19-12-8-6-7-9-13-19;1-4(2)3/h4-5,10-11,14-15,19,24H,1-2,6-9,12-13,16-18H2,3H3,(H,28,31)(H,33,34);4H,1-3H3.

What are the key properties of 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane?

2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane has a molecular weight of 523.72 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5-cycloheptyl-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl)amino]-2-oxoethyl]-2-prop-2-enylpent-4-enoic acid;2-methylpropane is sourced from PubChem (CID 142099917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).