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

C54H78N14O8 — CID 71479381

IUPAC(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NC3CCC(Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C54H78N14O8/c1-29(55-9)47(69)65-43(53(3,4)5)51(73)67-21-13-15-39(67)49(71)63-37-23-33-35(25-41(37)75-11)57-27-59-45(33)61-31-17-19-32(20-18-31)62-46-34-24-38(42(76-12)26-36(34)58-28-60-46)64-50(72)40-16-14-22-68(40)52(74)44(54(6,7)8)66-48(70)30(2)56-10/h23-32,39-40,43-44,55-56H,13-22H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,32?,39-,40-,43+,44+/m0/s1
InChIKeyYIZXATJRZDXIBK-LYSZDHNZSA-N
MW1051.31 g/mol
LogP4.56
Rot. Bonds18

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

(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71479381) has the molecular formula C54H78N14O8 and a molecular weight of 1051.31 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71479381
Molecular FormulaC54H78N14O8
Molecular Weight1051.31 g/mol
Exact Mass1050.61
IUPAC Name(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NC3CCC(Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)ncnc2cc1OC)C(C)(C)C
InChIInChI=1S/C54H78N14O8/c1-29(55-9)47(69)65-43(53(3,4)5)51(73)67-21-13-15-39(67)49(71)63-37-23-33-35(25-41(37)75-11)57-27-59-45(33)61-31-17-19-32(20-18-31)62-46-34-24-38(42(76-12)26-36(34)58-28-60-46)64-50(72)40-16-14-22-68(40)52(74)44(54(6,7)8)66-48(70)30(2)56-10/h23-32,39-40,43-44,55-56H,13-22H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,32?,39-,40-,43+,44+/m0/s1
InChIKeyYIZXATJRZDXIBK-LYSZDHNZSA-N
XLogP4.56
TPSA275.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001051.31
LogP ≤ 54.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 71479381) is (2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-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(NC3CCC(Nc4ncnc5cc(OC)c(NC(=O)[C@@H]6CCCN6C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc45)CC3)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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is YIZXATJRZDXIBK-LYSZDHNZSA-N. The full InChI is InChI=1S/C54H78N14O8/c1-29(55-9)47(69)65-43(53(3,4)5)51(73)67-21-13-15-39(67)49(71)63-37-23-33-35(25-41(37)75-11)57-27-59-45(33)61-31-17-19-32(20-18-31)62-46-34-24-38(42(76-12)26-36(34)58-28-60-46)64-50(72)40-16-14-22-68(40)52(74)44(54(6,7)8)66-48(70)30(2)56-10/h23-32,39-40,43-44,55-56H,13-22H2,1-12H3,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[4-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 1051.31 g/mol, XLogP of 4.56, 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-[[4-[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]cyclohexyl]amino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71479381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).