(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide

C25H38N4O5 — CID 29147451

About (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide

(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide (PubChem CID 29147451) has the molecular formula C25H38N4O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide
• PubChem CID: 29147451
• Molecular Formula: C25H38N4O5
• Molecular Weight: 474.60 g/mol
• Exact Mass: 474.28
• IUPAC Name: (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide
• SMILES: COc1cc2ncn(CC(=O)N[C@H](C(=O)N[C@H](C)CCCC(C)C)C(C)C)c(=O)c2cc1OC
• InChI: InChI=1S/C25H38N4O5/c1-15(2)9-8-10-17(5)27-24(31)23(16(3)4)28-22(30)13-29-14-26-19-12-21(34-7)20(33-6)11-18(19)25(29)32/h11-12,14-17,23H,8-10,13H2,1-7H3,(H,27,31)(H,28,30)/t17-,23+/m1/s1
• InChIKey: NRHXOVOSJROBKS-HXOBKFHXSA-N
• XLogP: 2.89
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.60
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide?

The IUPAC name of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide (CID 29147451) is (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide.

What is the SMILES notation for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide?

The canonical SMILES for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide is COc1cc2ncn(CC(=O)N[C@H](C(=O)N[C@H](C)CCCC(C)C)C(C)C)c(=O)c2cc1OC.

What is the InChIKey of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide?

The InChIKey is NRHXOVOSJROBKS-HXOBKFHXSA-N. The full InChI is InChI=1S/C25H38N4O5/c1-15(2)9-8-10-17(5)27-24(31)23(16(3)4)28-22(30)13-29-14-26-19-12-21(34-7)20(33-6)11-18(19)25(29)32/h11-12,14-17,23H,8-10,13H2,1-7H3,(H,27,31)(H,28,30)/t17-,23+/m1/s1.

What are the key properties of (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide?

(2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide has a molecular weight of 474.60 g/mol, XLogP of 2.89, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(6,7-dimethoxy-4-oxoquinazolin-3-yl)acetyl]amino]-3-methyl-N-[(2R)-6-methylheptan-2-yl]butanamide is sourced from PubChem (CID 29147451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).