(3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

C28H31ClN4O4S — CID 67392291

About (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid

(3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (PubChem CID 67392291) has the molecular formula C28H31ClN4O4S and a molecular weight of 555.10 g/mol. Its IUPAC name is (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• PubChem CID: 67392291
• Molecular Formula: C28H31ClN4O4S
• Molecular Weight: 555.10 g/mol
• Exact Mass: 554.18
• IUPAC Name: (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid
• SMILES: CN1CCOc2cc(-c3ccc(Cl)cc3-c3csc(N(C)C(=O)[C@@H](CC(=O)O)CC4CCCC4)n3)cnc21
• InChI: InChI=1S/C28H31ClN4O4S/c1-32-9-10-37-24-12-19(15-30-26(24)32)21-8-7-20(29)14-22(21)23-16-38-28(31-23)33(2)27(36)18(13-25(34)35)11-17-5-3-4-6-17/h7-8,12,14-18H,3-6,9-11,13H2,1-2H3,(H,34,35)/t18-/m1/s1
• InChIKey: SXDLYJIKMCWSPF-GOSISDBHSA-N
• XLogP: 5.99
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.10
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The IUPAC name of (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid (CID 67392291) is (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid.

What is the SMILES notation for (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The canonical SMILES for (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is CN1CCOc2cc(-c3ccc(Cl)cc3-c3csc(N(C)C(=O)[C@@H](CC(=O)O)CC4CCCC4)n3)cnc21.

What is the InChIKey of (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

The InChIKey is SXDLYJIKMCWSPF-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31ClN4O4S/c1-32-9-10-37-24-12-19(15-30-26(24)32)21-8-7-20(29)14-22(21)23-16-38-28(31-23)33(2)27(36)18(13-25(34)35)11-17-5-3-4-6-17/h7-8,12,14-18H,3-6,9-11,13H2,1-2H3,(H,34,35)/t18-/m1/s1.

What are the key properties of (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid?

(3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid has a molecular weight of 555.10 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[[4-[5-chloro-2-(4-methyl-2,3-dihydropyrido[3,2-b][1,4]oxazin-7-yl)phenyl]-1,3-thiazol-2-yl]-methylamino]-3-(cyclopentylmethyl)-4-oxobutanoic acid is sourced from PubChem (CID 67392291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).