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

C36H50N8O4 — CID 66609229

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

(2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66609229) has the molecular formula C36H50N8O4 and a molecular weight of 658.85 g/mol. Its IUPAC name is (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 66609229
• Molecular Formula: C36H50N8O4
• Molecular Weight: 658.85 g/mol
• Exact Mass: 658.40
• IUPAC Name: (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N(C(=O)[C@@H]1CCCN1)c1cc2c(Nc3ccc(C4CCN(C)CC4)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(34(46)27-9-8-16-38-27)29-19-26-28(20-30(29)48-7)39-21-40-32(26)41-25-12-10-23(11-13-25)24-14-17-43(6)18-15-24/h10-13,19-22,24,27,31,37-38H,8-9,14-18H2,1-7H3,(H,42,45)(H,39,40,41)/t22-,27-,31+/m0/s1
• InChIKey: QRXAUSRKRUUYLT-WMVDTGQWSA-N
• XLogP: 3.94
• TPSA: 140.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.85
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66609229) is (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N(C(=O)[C@@H]1CCCN1)c1cc2c(Nc3ccc(C4CCN(C)CC4)cc3)ncnc2cc1OC)C(C)(C)C.

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

The InChIKey is QRXAUSRKRUUYLT-WMVDTGQWSA-N. The full InChI is InChI=1S/C36H50N8O4/c1-22(37-5)33(45)42-31(36(2,3)4)35(47)44(34(46)27-9-8-16-38-27)29-19-26-28(20-30(29)48-7)39-21-40-32(26)41-25-12-10-23(11-13-25)24-14-17-43(6)18-15-24/h10-13,19-22,24,27,31,37-38H,8-9,14-18H2,1-7H3,(H,42,45)(H,39,40,41)/t22-,27-,31+/m0/s1.

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

(2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 658.85 g/mol, XLogP of 3.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(1-methylpiperidin-4-yl)anilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).