(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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide

C56H82N14O8 — CID 71491847

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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCC3CCC(CNc4ncnc5cc(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/C56H82N14O8/c1-31(57-9)49(71)67-45(55(3,4)5)53(75)69-21-13-15-41(69)51(73)65-39-23-35-37(25-43(39)77-11)61-29-63-47(35)59-27-33-17-19-34(20-18-33)28-60-48-36-24-40(44(78-12)26-38(36)62-30-64-48)66-52(74)42-16-14-22-70(42)54(76)46(56(6,7)8)68-50(72)32(2)58-10/h23-26,29-34,41-42,45-46,57-58H,13-22,27-28H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t31-,32-,33?,34?,41-,42-,45+,46+/m0/s1
InChIKeyUQOLCZIFZFKZRR-GXGPTEJWSA-N
MW1079.36 g/mol
LogP5.06
Rot. Bonds20

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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (PubChem CID 71491847) has the molecular formula C56H82N14O8 and a molecular weight of 1079.36 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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
PubChem CID71491847
Molecular FormulaC56H82N14O8
Molecular Weight1079.36 g/mol
Exact Mass1078.64
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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cc2c(NCC3CCC(CNc4ncnc5cc(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/C56H82N14O8/c1-31(57-9)49(71)67-45(55(3,4)5)53(75)69-21-13-15-41(69)51(73)65-39-23-35-37(25-43(39)77-11)61-29-63-47(35)59-27-33-17-19-34(20-18-33)28-60-48-36-24-40(44(78-12)26-38(36)62-30-64-48)66-52(74)42-16-14-22-70(42)54(76)46(56(6,7)8)68-50(72)32(2)58-10/h23-26,29-34,41-42,45-46,57-58H,13-22,27-28H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t31-,32-,33?,34?,41-,42-,45+,46+/m0/s1
InChIKeyUQOLCZIFZFKZRR-GXGPTEJWSA-N
XLogP5.06
TPSA275.16 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001079.36
LogP ≤ 55.06
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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide (CID 71491847) 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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-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(NCC3CCC(CNc4ncnc5cc(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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide?
The InChIKey is UQOLCZIFZFKZRR-GXGPTEJWSA-N. The full InChI is InChI=1S/C56H82N14O8/c1-31(57-9)49(71)67-45(55(3,4)5)53(75)69-21-13-15-41(69)51(73)65-39-23-35-37(25-43(39)77-11)61-29-63-47(35)59-27-33-17-19-34(20-18-33)28-60-48-36-24-40(44(78-12)26-38(36)62-30-64-48)66-52(74)42-16-14-22-70(42)54(76)46(56(6,7)8)68-50(72)32(2)58-10/h23-26,29-34,41-42,45-46,57-58H,13-22,27-28H2,1-12H3,(H,65,73)(H,66,74)(H,67,71)(H,68,72)(H,59,61,63)(H,60,62,64)/t31-,32-,33?,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-[[4-[[[6-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-7-methoxyquinazolin-4-yl]amino]methyl]cyclohexyl]methylamino]-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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide has a molecular weight of 1079.36 g/mol, XLogP of 5.06, 20 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]methyl]cyclohexyl]methylamino]-7-methoxyquinazolin-6-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71491847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).