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

C32H33N5O4S — CID 98357720

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

(2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (PubChem CID 98357720) has the molecular formula C32H33N5O4S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide
• PubChem CID: 98357720
• Molecular Formula: C32H33N5O4S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.23
• IUPAC Name: (2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-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)NCc3ccccc3OC)C(=O)N12)C(=O)NCc1ccc(C)cc1
• InChI: InChI=1S/C32H33N5O4S/c1-4-27(30(39)34-18-21-15-13-20(2)14-16-21)42-32-36-24-11-7-6-10-23(24)29-35-25(31(40)37(29)32)17-28(38)33-19-22-9-5-8-12-26(22)41-3/h5-16,25,27H,4,17-19H2,1-3H3,(H,33,38)(H,34,39)/t25-,27-/m0/s1
• InChIKey: LHRKKVZDYYZCFA-BDYUSTAISA-N
• XLogP: 4.50
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide (CID 98357720) is (2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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-[(2-methoxyphenyl)methylamino]-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)NCc3ccccc3OC)C(=O)N12)C(=O)NCc1ccc(C)cc1.

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

The InChIKey is LHRKKVZDYYZCFA-BDYUSTAISA-N. The full InChI is InChI=1S/C32H33N5O4S/c1-4-27(30(39)34-18-21-15-13-20(2)14-16-21)42-32-36-24-11-7-6-10-23(24)29-35-25(31(40)37(29)32)17-28(38)33-19-22-9-5-8-12-26(22)41-3/h5-16,25,27H,4,17-19H2,1-3H3,(H,33,38)(H,34,39)/t25-,27-/m0/s1.

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

(2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide has a molecular weight of 583.71 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-[(4-methylphenyl)methyl]butanamide is sourced from PubChem (CID 98357720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).