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

C32H33N5O3S — CID 98354409

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

(2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 98354409) has the molecular formula C32H33N5O3S and a molecular weight of 567.72 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 98354409
• Molecular Formula: C32H33N5O3S
• Molecular Weight: 567.72 g/mol
• Exact Mass: 567.23
• IUPAC Name: (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-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](CCC(=O)NCc3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C32H33N5O3S/c1-3-27(30(39)34-20-23-15-13-21(2)14-16-23)41-32-36-25-12-8-7-11-24(25)29-35-26(31(40)37(29)32)17-18-28(38)33-19-22-9-5-4-6-10-22/h4-16,26-27H,3,17-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27+/m0/s1
• InChIKey: AGGAKHVDCFUQJF-RRPNLBNLSA-N
• XLogP: 4.88
• TPSA: 103.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.72
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (CID 98354409) is (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide.

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

The canonical SMILES for (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-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](CCC(=O)NCc3ccccc3)C(=O)N12)C(=O)NCc1ccc(C)cc1.

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

The InChIKey is AGGAKHVDCFUQJF-RRPNLBNLSA-N. The full InChI is InChI=1S/C32H33N5O3S/c1-3-27(30(39)34-20-23-15-13-21(2)14-16-23)41-32-36-25-12-8-7-11-24(25)29-35-26(31(40)37(29)32)17-18-28(38)33-19-22-9-5-4-6-10-22/h4-16,26-27H,3,17-20H2,1-2H3,(H,33,38)(H,34,39)/t26-,27+/m0/s1.

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

(2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 567.72 g/mol, XLogP of 4.88, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2S)-2-[3-(benzylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 98354409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).