(2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide

C30H35N5O3S — CID 98354878

About (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide

(2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 98354878) has the molecular formula C30H35N5O3S and a molecular weight of 545.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 98354878
• Molecular Formula: C30H35N5O3S
• Molecular Weight: 545.71 g/mol
• Exact Mass: 545.25
• IUPAC Name: (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
• SMILES: CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NC3CCCCC3)C(=O)N12)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C30H35N5O3S/c1-3-25(28(37)31-18-20-15-13-19(2)14-16-20)39-30-34-23-12-8-7-11-22(23)27-33-24(29(38)35(27)30)17-26(36)32-21-9-5-4-6-10-21/h7-8,11-16,21,24-25H,3-6,9-10,17-18H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-/m0/s1
• InChIKey: BIGUJUQYRJHRTR-DQEYMECFSA-N
• XLogP: 4.62
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.71
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide?

The IUPAC name of (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (CID 98354878) is (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide is CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CC(=O)NC3CCCCC3)C(=O)N12)C(=O)NCc1ccc(C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide?

The InChIKey is BIGUJUQYRJHRTR-DQEYMECFSA-N. The full InChI is InChI=1S/C30H35N5O3S/c1-3-25(28(37)31-18-20-15-13-19(2)14-16-20)39-30-34-23-12-8-7-11-22(23)27-33-24(29(38)35(27)30)17-26(36)32-21-9-5-4-6-10-21/h7-8,11-16,21,24-25H,3-6,9-10,17-18H2,1-2H3,(H,31,37)(H,32,36)/t24-,25-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide?

(2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 545.71 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 98354878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).