1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide

C36H50N8O4 — CID 66609083

About 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66609083) has the molecular formula C36H50N8O4 and a molecular weight of 658.85 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 66609083
• Molecular Formula: C36H50N8O4
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.40
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(C4CCCN(C)C4)cc3)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C36H50N8O4/c1-22(37-5)33(45)42-31(36(2,3)4)35(47)44-17-9-11-29(44)34(46)41-28-18-26-27(19-30(28)48-7)38-21-39-32(26)40-25-14-12-23(13-15-25)24-10-8-16-43(6)20-24/h12-15,18-19,21-22,24,29,31,37H,8-11,16-17,20H2,1-7H3,(H,41,46)(H,42,45)(H,38,39,40)/t22-,24?,29?,31+/m0/s1
• InChIKey: SRXLUJSZFHBXQY-PXJUFIKOSA-N
• XLogP: 4.26
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66609083) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(C4CCCN(C)C4)cc3)ncnc2cc1OC)C(C)(C)C.

What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is SRXLUJSZFHBXQY-PXJUFIKOSA-N. The full InChI is InChI=1S/C36H50N8O4/c1-22(37-5)33(45)42-31(36(2,3)4)35(47)44-17-9-11-29(44)34(46)41-28-18-26-27(19-30(28)48-7)38-21-39-32(26)40-25-14-12-23(13-15-25)24-10-8-16-43(6)20-24/h12-15,18-19,21-22,24,29,31,37H,8-11,16-17,20H2,1-7H3,(H,41,46)(H,42,45)(H,38,39,40)/t22-,24?,29?,31+/m0/s1.

What are the key properties of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 658.85 g/mol, XLogP of 4.26, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-3-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).