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

C35H49N9O6S — CID 66608480

IUPAC1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C35H49N9O6S/c1-22(36-5)32(45)41-30(35(2,3)4)34(47)44-14-8-9-28(44)33(46)40-27-19-25-26(20-29(27)50-7)37-21-38-31(25)39-23-10-12-24(13-11-23)51(48,49)43-17-15-42(6)16-18-43/h10-13,19-22,28,30,36H,8-9,14-18H2,1-7H3,(H,40,46)(H,41,45)(H,37,38,39)/t22-,28?,30+/m0/s1
InChIKeyLKMBNERJLQDZBB-GQMPWXHXSA-N
MW723.90 g/mol
LogP2.39
Rot. Bonds11

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

1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 66608480) has the molecular formula C35H49N9O6S and a molecular weight of 723.90 g/mol. Its IUPAC name is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID66608480
Molecular FormulaC35H49N9O6S
Molecular Weight723.90 g/mol
Exact Mass723.35
IUPAC Name1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C35H49N9O6S/c1-22(36-5)32(45)41-30(35(2,3)4)34(47)44-14-8-9-28(44)33(46)40-27-19-25-26(20-29(27)50-7)37-21-38-31(25)39-23-10-12-24(13-11-23)51(48,49)43-17-15-42(6)16-18-43/h10-13,19-22,28,30,36H,8-9,14-18H2,1-7H3,(H,40,46)(H,41,45)(H,37,38,39)/t22-,28?,30+/m0/s1
InChIKeyLKMBNERJLQDZBB-GQMPWXHXSA-N
XLogP2.39
TPSA178.20 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.90
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide with MolForge

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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-(4-methylpiperazin-1-yl)sulfonylanilino]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-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide (CID 66608480) is 1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]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-(4-methylpiperazin-1-yl)sulfonylanilino]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-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCCC1C(=O)Nc1cc2c(Nc3ccc(S(=O)(=O)N4CCN(C)CC4)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-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is LKMBNERJLQDZBB-GQMPWXHXSA-N. The full InChI is InChI=1S/C35H49N9O6S/c1-22(36-5)32(45)41-30(35(2,3)4)34(47)44-14-8-9-28(44)33(46)40-27-19-25-26(20-29(27)50-7)37-21-38-31(25)39-23-10-12-24(13-11-23)51(48,49)43-17-15-42(6)16-18-43/h10-13,19-22,28,30,36H,8-9,14-18H2,1-7H3,(H,40,46)(H,41,45)(H,37,38,39)/t22-,28?,30+/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-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide?
1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[7-methoxy-4-[4-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 723.90 g/mol, XLogP of 2.39, 11 rotatable bonds, 4 hydrogen bond donors, and 11 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-(4-methylpiperazin-1-yl)sulfonylanilino]quinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66608480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).