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

C28H37N5O3S — CID 92694552

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

(2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (PubChem CID 92694552) has the molecular formula C28H37N5O3S and a molecular weight of 523.70 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• PubChem CID: 92694552
• Molecular Formula: C28H37N5O3S
• Molecular Weight: 523.70 g/mol
• Exact Mass: 523.26
• IUPAC Name: (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide
• SMILES: CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NC3CCCCC3)C(=O)N12)C(=O)NC1CCCCC1
• InChI: InChI=1S/C28H37N5O3S/c1-2-23(26(35)30-19-13-7-4-8-14-19)37-28-32-21-16-10-9-15-20(21)25-31-22(27(36)33(25)28)17-24(34)29-18-11-5-3-6-12-18/h9-10,15-16,18-19,22-23H,2-8,11-14,17H2,1H3,(H,29,34)(H,30,35)/t22-,23+/m1/s1
• InChIKey: BYJZTNLSLBXQCP-PKTZIBPZSA-N
• XLogP: 4.44
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.70
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide (CID 92694552) is (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CC(=O)NC3CCCCC3)C(=O)N12)C(=O)NC1CCCCC1.

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

The InChIKey is BYJZTNLSLBXQCP-PKTZIBPZSA-N. The full InChI is InChI=1S/C28H37N5O3S/c1-2-23(26(35)30-19-13-7-4-8-14-19)37-28-32-21-16-10-9-15-20(21)25-31-22(27(36)33(25)28)17-24(34)29-18-11-5-3-6-12-18/h9-10,15-16,18-19,22-23H,2-8,11-14,17H2,1H3,(H,29,34)(H,30,35)/t22-,23+/m1/s1.

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

(2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide has a molecular weight of 523.70 g/mol, XLogP of 4.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-[[(2R)-2-[2-(cyclohexylamino)-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]butanamide is sourced from PubChem (CID 92694552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).