1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C30H38FN7O4 — CID 66609291

About 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66609291) has the molecular formula C30H38FN7O4 and a molecular weight of 579.68 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 66609291
• Molecular Formula: C30H38FN7O4
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.30
• IUPAC Name: 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(F)cc3)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C30H38FN7O4/c1-17(32-5)27(39)37-25(30(2,3)4)29(41)38-13-7-8-23(38)28(40)36-22-14-20-21(15-24(22)42-6)33-16-34-26(20)35-19-11-9-18(31)10-12-19/h9-12,14-17,23,25,32H,7-8,13H2,1-6H3,(H,36,40)(H,37,39)(H,33,34,35)/t17-,23?,25+/m0/s1
• InChIKey: KCBFFZACGILGMF-PBGLVDLSSA-N
• XLogP: 3.59
• TPSA: 137.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66609291) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

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

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

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

The InChIKey is KCBFFZACGILGMF-PBGLVDLSSA-N. The full InChI is InChI=1S/C30H38FN7O4/c1-17(32-5)27(39)37-25(30(2,3)4)29(41)38-13-7-8-23(38)28(40)36-22-14-20-21(15-24(22)42-6)33-16-34-26(20)35-19-11-9-18(31)10-12-19/h9-12,14-17,23,25,32H,7-8,13H2,1-6H3,(H,36,40)(H,37,39)(H,33,34,35)/t17-,23?,25+/m0/s1.

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

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 579.68 g/mol, XLogP of 3.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 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-[4-(4-fluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66609291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).