propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate

C35H39ClN4O6 — CID 143067432

About propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate

propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate (PubChem CID 143067432) has the molecular formula C35H39ClN4O6 and a molecular weight of 647.17 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate
• PubChem CID: 143067432
• Molecular Formula: C35H39ClN4O6
• Molecular Weight: 647.17 g/mol
• Exact Mass: 646.26
• IUPAC Name: propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate
• SMILES: Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cc(OCCN4CCCC4)ccc3n(C)c2=O)cc1)C(=O)OC(C)C
• InChI: InChI=1S/C35H39ClN4O6/c1-22(2)46-34(43)29(37-32(41)31-23(3)8-7-9-28(31)36)20-24-10-12-25(13-11-24)40-33(42)27-21-26(14-15-30(27)38(4)35(40)44)45-19-18-39-16-5-6-17-39/h7-15,21-22,29H,5-6,16-20H2,1-4H3,(H,37,41)/t29-/m0/s1
• InChIKey: RUHBHEDIRJGDKA-LJAQVGFWSA-N
• XLogP: 4.42
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	647.17
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate (CID 143067432) is propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate is Cc1cccc(Cl)c1C(=O)N[C@@H](Cc1ccc(-n2c(=O)c3cc(OCCN4CCCC4)ccc3n(C)c2=O)cc1)C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate?

The InChIKey is RUHBHEDIRJGDKA-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H39ClN4O6/c1-22(2)46-34(43)29(37-32(41)31-23(3)8-7-9-28(31)36)20-24-10-12-25(13-11-24)40-33(42)27-21-26(14-15-30(27)38(4)35(40)44)45-19-18-39-16-5-6-17-39/h7-15,21-22,29H,5-6,16-20H2,1-4H3,(H,37,41)/t29-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate?

propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate has a molecular weight of 647.17 g/mol, XLogP of 4.42, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[1-methyl-2,4-dioxo-6-(2-pyrrolidin-1-ylethoxy)quinazolin-3-yl]phenyl]propanoate is sourced from PubChem (CID 143067432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).