(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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C54H72N14O8 — CID 71491311

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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCC#CC#CCNc3ncnc4cc(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/C54H72N14O8/c1-31(55-9)47(69)65-43(53(3,4)5)51(73)67-23-17-19-39(67)49(71)63-37-25-33-35(27-41(37)75-11)59-29-61-45(33)57-21-15-13-14-16-22-58-46-34-26-38(42(76-12)28-36(34)60-30-62-46)64-50(72)40-20-18-24-68(40)52(74)44(54(6,7)8)66-48(70)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t31-,32-,39-,40-,43+,44+/m0/s1
InChIKeySGGBIGSWLLGOHS-GTAQQLQFSA-N
MW1045.26 g/mol
LogP3.26
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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71491311) has the molecular formula C54H72N14O8 and a molecular weight of 1045.26 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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71491311
Molecular FormulaC54H72N14O8
Molecular Weight1045.26 g/mol
Exact Mass1044.57
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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCC#CC#CCNc3ncnc4cc(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/C54H72N14O8/c1-31(55-9)47(69)65-43(53(3,4)5)51(73)67-23-17-19-39(67)49(71)63-37-25-33-35(27-41(37)75-11)59-29-61-45(33)57-21-15-13-14-16-22-58-46-34-26-38(42(76-12)28-36(34)60-30-62-46)64-50(72)40-20-18-24-68(40)52(74)44(54(6,7)8)66-48(70)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t31-,32-,39-,40-,43+,44+/m0/s1
InChIKeySGGBIGSWLLGOHS-GTAQQLQFSA-N
XLogP3.26
TPSA275.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.26
LogP ≤ 53.26
H-Bond Donors ≤ 58
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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 71491311) 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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-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(NCC#CC#CCNc3ncnc4cc(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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is SGGBIGSWLLGOHS-GTAQQLQFSA-N. The full InChI is InChI=1S/C54H72N14O8/c1-31(55-9)47(69)65-43(53(3,4)5)51(73)67-23-17-19-39(67)49(71)63-37-25-33-35(27-41(37)75-11)59-29-61-45(33)57-21-15-13-14-16-22-58-46-34-26-38(42(76-12)28-36(34)60-30-62-46)64-50(72)40-20-18-24-68(40)52(74)44(54(6,7)8)66-48(70)32(2)56-10/h25-32,39-40,43-44,55-56H,17-24H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/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]amino]hexa-2,4-diynylamino]-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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 1045.26 g/mol, XLogP of 3.26, 18 rotatable bonds, 8 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]amino]hexa-2,4-diynylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71491311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).