(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C30H38ClF2N7O3 — CID 66614728

About (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66614728) has the molecular formula C30H38ClF2N7O3 and a molecular weight of 618.13 g/mol. Its IUPAC name is (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• PubChem CID: 66614728
• Molecular Formula: C30H38ClF2N7O3
• Molecular Weight: 618.13 g/mol
• Exact Mass: 617.27
• IUPAC Name: (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
• SMILES: CN[C@@H](C)C(N)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C
• InChI: InChI=1S/C30H38ClF2N7O3/c1-15(35-5)26(34)23(30(2,3)4)29(42)40-11-7-8-21(40)28(41)39-20-12-16-19(13-22(20)43-6)36-14-37-27(16)38-18-10-9-17(32)24(31)25(18)33/h9-10,12-15,21,23,26,35H,7-8,11,34H2,1-6H3,(H,39,41)(H,36,37,38)/t15-,21-,23-,26?/m0/s1
• InChIKey: ZMUJDDTZVCKSNT-HGHKFGKESA-N
• XLogP: 4.84
• TPSA: 134.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.13
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66614728) is (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(N)[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3F)ncnc2cc1OC)C(C)(C)C.

What is the InChIKey of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZMUJDDTZVCKSNT-HGHKFGKESA-N. The full InChI is InChI=1S/C30H38ClF2N7O3/c1-15(35-5)26(34)23(30(2,3)4)29(42)40-11-7-8-21(40)28(41)39-20-12-16-19(13-22(20)43-6)36-14-37-27(16)38-18-10-9-17(32)24(31)25(18)33/h9-10,12-15,21,23,26,35H,7-8,11,34H2,1-6H3,(H,39,41)(H,36,37,38)/t15-,21-,23-,26?/m0/s1.

What are the key properties of (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 618.13 g/mol, XLogP of 4.84, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S,4S)-3-amino-2-tert-butyl-4-(methylamino)pentanoyl]-N-[4-(3-chloro-2,4-difluoroanilino)-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66614728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).