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

C54H70N12O10 — CID 71491849

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(OCC#CC#CCOc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C54H70N12O10/c1-31(55-9)45(67)63-43(53(3,4)5)51(71)65-21-17-19-39(65)47(69)61-37-25-33-35(27-41(37)73-11)57-29-59-49(33)75-23-15-13-14-16-24-76-50-34-26-38(42(74-12)28-36(34)58-30-60-50)62-48(70)40-20-18-22-66(40)52(72)44(54(6,7)8)64-46(68)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t31-,32-,39-,40-,43+,44+/m0/s1
InChIKeyPSMAEGAXHVXJJR-GTAQQLQFSA-N
MW1047.23 g/mol
LogP3.19
Rot. Bonds18

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71491849) has the molecular formula C54H70N12O10 and a molecular weight of 1047.23 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71491849
Molecular FormulaC54H70N12O10
Molecular Weight1047.23 g/mol
Exact Mass1046.53
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(OCC#CC#CCOc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C54H70N12O10/c1-31(55-9)45(67)63-43(53(3,4)5)51(71)65-21-17-19-39(65)47(69)61-37-25-33-35(27-41(37)73-11)57-29-59-49(33)75-23-15-13-14-16-24-76-50-34-26-38(42(74-12)28-36(34)58-30-60-50)62-48(70)40-20-18-22-66(40)52(72)44(54(6,7)8)64-46(68)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t31-,32-,39-,40-,43+,44+/m0/s1
InChIKeyPSMAEGAXHVXJJR-GTAQQLQFSA-N
XLogP3.19
TPSA269.56 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.23
LogP ≤ 53.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 71491849) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(OCC#CC#CCOc3ncnc4cc(OC)c(NC(=O)[C@@H]5CCCN5C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc34)ncnc2cc1OC)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is PSMAEGAXHVXJJR-GTAQQLQFSA-N. The full InChI is InChI=1S/C54H70N12O10/c1-31(55-9)45(67)63-43(53(3,4)5)51(71)65-21-17-19-39(65)47(69)61-37-25-33-35(27-41(37)73-11)57-29-59-49(33)75-23-15-13-14-16-24-76-50-34-26-38(42(74-12)28-36(34)58-30-60-50)62-48(70)40-20-18-22-66(40)52(72)44(54(6,7)8)64-46(68)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)/t31-,32-,39-,40-,43+,44+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 1047.23 g/mol, XLogP of 3.19, 18 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[6-[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]oxyhexa-2,4-diynoxy]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71491849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).