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

C30H35N5O4S — CID 98357494

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

(2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (PubChem CID 98357494) has the molecular formula C30H35N5O4S and a molecular weight of 561.71 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• PubChem CID: 98357494
• Molecular Formula: C30H35N5O4S
• Molecular Weight: 561.71 g/mol
• Exact Mass: 561.24
• IUPAC Name: (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide
• SMILES: CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12)C(=O)Nc1cccc(OC)c1
• InChI: InChI=1S/C30H35N5O4S/c1-3-25(28(37)32-20-12-9-13-21(18-20)39-2)40-30-34-23-15-8-7-14-22(23)27-33-24(29(38)35(27)30)16-17-26(36)31-19-10-5-4-6-11-19/h7-9,12-15,18-19,24-25H,3-6,10-11,16-17H2,1-2H3,(H,31,36)(H,32,37)/t24-,25-/m0/s1
• InChIKey: PEYXCGXQRWPACP-DQEYMECFSA-N
• XLogP: 5.03
• TPSA: 112.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.71
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide (CID 98357494) is (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is CC[C@H](SC1=Nc2ccccc2C2=N[C@@H](CCC(=O)NC3CCCCC3)C(=O)N12)C(=O)Nc1cccc(OC)c1.

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

The InChIKey is PEYXCGXQRWPACP-DQEYMECFSA-N. The full InChI is InChI=1S/C30H35N5O4S/c1-3-25(28(37)32-20-12-9-13-21(18-20)39-2)40-30-34-23-15-8-7-14-22(23)27-33-24(29(38)35(27)30)16-17-26(36)31-19-10-5-4-6-11-19/h7-9,12-15,18-19,24-25H,3-6,10-11,16-17H2,1-2H3,(H,31,36)(H,32,37)/t24-,25-/m0/s1.

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

(2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide has a molecular weight of 561.71 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[3-(cyclohexylamino)-3-oxopropyl]-3-oxo-2H-imidazo[1,2-c]quinazolin-5-yl]sulfanyl]-N-(3-methoxyphenyl)butanamide is sourced from PubChem (CID 98357494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).