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

C32H33N5O4S — CID 98356794

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

(2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide (PubChem CID 98356794) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide
• PubChem CID: 98356794
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide
• SMILES: CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C32H33N5O4S/c1-4-27(30(39)34-22-9-7-8-20(2)18-22)42-32-36-25-11-6-5-10-24(25)29-35-26(31(40)37(29)32)16-17-28(38)33-19-21-12-14-23(41-3)15-13-21/h5-15,18,26-27H,4,16-17,19H2,1-3H3,(H,33,38)(H,34,39)/t26-,27+/m1/s1
• InChIKey: CMEBCTCMYQQVHG-SXOMAYOGSA-N
• XLogP: 5.21
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide (CID 98356794) is (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide is CC[C@H](SC1=Nc2ccccc2C2=N[C@H](CCC(=O)NCc3ccc(OC)cc3)C(=O)N12)C(=O)Nc1cccc(C)c1.

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

The InChIKey is CMEBCTCMYQQVHG-SXOMAYOGSA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-4-27(30(39)34-22-9-7-8-20(2)18-22)42-32-36-25-11-6-5-10-24(25)29-35-26(31(40)37(29)32)16-17-28(38)33-19-21-12-14-23(41-3)15-13-21/h5-15,18,26-27H,4,16-17,19H2,1-3H3,(H,33,38)(H,34,39)/t26-,27+/m1/s1.

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

(2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide has a molecular weight of 583.71 g/mol, XLogP of 5.21, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[3-[(4-methoxyphenyl)methylamino]-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 98356794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).