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

C36H44ClN7O5 — CID 66608964

IUPAC1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C36H43N7O5.ClH/c1-22(37-5)33(44)42-31(36(2,3)4)35(46)43-18-10-13-29(43)34(45)41-28-19-26-27(20-30(28)47-6)38-21-39-32(26)40-23-14-16-25(17-15-23)48-24-11-8-7-9-12-24;/h7-9,11-12,14-17,19-22,29,31,37H,10,13,18H2,1-6H3,(H,41,45)(H,42,44)(H,38,39,40);1H/t22-,29?,31+;/m0./s1
InChIKeyNAKPXYOHLTWCQC-KPEPVBDHSA-N
MW690.25 g/mol
LogP5.66
Rot. Bonds11

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

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride (PubChem CID 66608964) has the molecular formula C36H44ClN7O5 and a molecular weight of 690.25 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
PubChem CID66608964
Molecular FormulaC36H44ClN7O5
Molecular Weight690.25 g/mol
Exact Mass689.31
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OC)C(C)(C)C.Cl
InChIInChI=1S/C36H43N7O5.ClH/c1-22(37-5)33(44)42-31(36(2,3)4)35(46)43-18-10-13-29(43)34(45)41-28-19-26-27(20-30(28)47-6)38-21-39-32(26)40-23-14-16-25(17-15-23)48-24-11-8-7-9-12-24;/h7-9,11-12,14-17,19-22,29,31,37H,10,13,18H2,1-6H3,(H,41,45)(H,42,44)(H,38,39,40);1H/t22-,29?,31+;/m0./s1
InChIKeyNAKPXYOHLTWCQC-KPEPVBDHSA-N
XLogP5.66
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.25
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The IUPAC name of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride (CID 66608964) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride.
What is the SMILES notation for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The canonical SMILES for 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(Oc4ccccc4)cc3)ncnc2cc1OC)C(C)(C)C.Cl.
What is the InChIKey of 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
The InChIKey is NAKPXYOHLTWCQC-KPEPVBDHSA-N. The full InChI is InChI=1S/C36H43N7O5.ClH/c1-22(37-5)33(44)42-31(36(2,3)4)35(46)43-18-10-13-29(43)34(45)41-28-19-26-27(20-30(28)47-6)38-21-39-32(26)40-23-14-16-25(17-15-23)48-24-11-8-7-9-12-24;/h7-9,11-12,14-17,19-22,29,31,37H,10,13,18H2,1-6H3,(H,41,45)(H,42,44)(H,38,39,40);1H/t22-,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-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride?
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-(4-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride has a molecular weight of 690.25 g/mol, XLogP of 5.66, 11 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-phenoxyanilino)quinazolin-6-yl]pyrrolidine-2-carboxamide;hydrochloride is sourced from PubChem (CID 66608964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).