(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C56H84N14O8 — CID 71491185

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCCCCCCCCNc3ncnc4cc(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/C56H84N14O8/c1-33(57-9)49(71)67-45(55(3,4)5)53(75)69-25-19-21-41(69)51(73)65-39-27-35-37(29-43(39)77-11)61-31-63-47(35)59-23-17-15-13-14-16-18-24-60-48-36-28-40(44(78-12)30-38(36)62-32-64-48)66-52(74)42-22-20-26-70(42)54(76)46(56(6,7)8)68-50(72)34(2)58-10/h27-34,41-42,45-46,57-58H,13-26H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t33-,34-,41-,42-,45+,46+/m0/s1
InChIKeyBXOUWJUFWPWGDU-HWRHAAEYSA-N
MW1081.38 g/mol
LogP5.59
Rot. Bonds25

About (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71491185) has the molecular formula C56H84N14O8 and a molecular weight of 1081.38 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71491185
Molecular FormulaC56H84N14O8
Molecular Weight1081.38 g/mol
Exact Mass1080.66
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCCCCCCCCNc3ncnc4cc(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/C56H84N14O8/c1-33(57-9)49(71)67-45(55(3,4)5)53(75)69-25-19-21-41(69)51(73)65-39-27-35-37(29-43(39)77-11)61-31-63-47(35)59-23-17-15-13-14-16-18-24-60-48-36-28-40(44(78-12)30-38(36)62-32-64-48)66-52(74)42-22-20-26-70(42)54(76)46(56(6,7)8)68-50(72)34(2)58-10/h27-34,41-42,45-46,57-58H,13-26H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t33-,34-,41-,42-,45+,46+/m0/s1
InChIKeyBXOUWJUFWPWGDU-HWRHAAEYSA-N
XLogP5.59
TPSA275.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001081.38
LogP ≤ 55.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 71491185) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-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(NCCCCCCCCNc3ncnc4cc(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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is BXOUWJUFWPWGDU-HWRHAAEYSA-N. The full InChI is InChI=1S/C56H84N14O8/c1-33(57-9)49(71)67-45(55(3,4)5)53(75)69-25-19-21-41(69)51(73)65-39-27-35-37(29-43(39)77-11)61-31-63-47(35)59-23-17-15-13-14-16-18-24-60-48-36-28-40(44(78-12)30-38(36)62-32-64-48)66-52(74)42-22-20-26-70(42)54(76)46(56(6,7)8)68-50(72)34(2)58-10/h27-34,41-42,45-46,57-58H,13-26H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t33-,34-,41-,42-,45+,46+/m0/s1.
What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 1081.38 g/mol, XLogP of 5.59, 25 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-[8-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]octylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71491185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).