methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C30H42N4O8 — CID 58593951

IUPACmethyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2nc(C3CC3)nc3cc(OC)c(OC)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H42N4O8/c1-29(2,3)23(32-28(37)42-30(4,5)6)26(35)34-15-17(12-20(34)27(36)40-9)41-25-18-13-21(38-7)22(39-8)14-19(18)31-24(33-25)16-10-11-16/h13-14,16-17,20,23H,10-12,15H2,1-9H3,(H,32,37)/t17?,20?,23-/m1/s1
InChIKeyUFHXNMSQLRMBQQ-VBVCHWQCSA-N
MW586.69 g/mol
LogP3.99
Rot. Bonds8

About methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 58593951) has the molecular formula C30H42N4O8 and a molecular weight of 586.69 g/mol. Its IUPAC name is methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
PubChem CID58593951
Molecular FormulaC30H42N4O8
Molecular Weight586.69 g/mol
Exact Mass586.30
IUPAC Namemethyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(Oc2nc(C3CC3)nc3cc(OC)c(OC)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
InChIInChI=1S/C30H42N4O8/c1-29(2,3)23(32-28(37)42-30(4,5)6)26(35)34-15-17(12-20(34)27(36)40-9)41-25-18-13-21(38-7)22(39-8)14-19(18)31-24(33-25)16-10-11-16/h13-14,16-17,20,23H,10-12,15H2,1-9H3,(H,32,37)/t17?,20?,23-/m1/s1
InChIKeyUFHXNMSQLRMBQQ-VBVCHWQCSA-N
XLogP3.99
TPSA138.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.69
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 23595459
tert-butyl N-[(2S)-1-[(4R)-2-acetyl-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 129082577
4-(2-cyclopropyl-6,7-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58558644
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
1-O-tert-butyl 2-O-methyl 4-(6-methoxy-2-methylquinazolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 23595568
methyl (4R)-4-(2,6-dimethylquinazolin-4-yl)oxy-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxylate
CID 58558473
(2S,4S)-1-[2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-4-(3-cyclopropyl-6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
CID 69031112
1-O-tert-butyl 2-O-methyl 4-(2-cyclopropyl-7-methoxyquinolin-4-yl)oxypyrrolidine-1,2-dicarboxylate
CID 20773673

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 58593951) is methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is COC(=O)C1CC(Oc2nc(C3CC3)nc3cc(OC)c(OC)cc23)CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C.
What is the InChIKey of methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is UFHXNMSQLRMBQQ-VBVCHWQCSA-N. The full InChI is InChI=1S/C30H42N4O8/c1-29(2,3)23(32-28(37)42-30(4,5)6)26(35)34-15-17(12-20(34)27(36)40-9)41-25-18-13-21(38-7)22(39-8)14-19(18)31-24(33-25)16-10-11-16/h13-14,16-17,20,23H,10-12,15H2,1-9H3,(H,32,37)/t17?,20?,23-/m1/s1.
What are the key properties of methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?
methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 586.69 g/mol, XLogP of 3.99, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-cyclopropyl-6,7-dimethoxyquinazolin-4-yl)oxy-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58593951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).