1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

C35H42N4O8 — CID 44576925

IUPAC1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H42N4O8/c1-20(2)29(37-33(44)47-34(3,4)5)31(41)39-19-23(17-27(39)30(40)38-35(14-15-35)32(42)43)46-28-18-25(21-10-8-7-9-11-21)36-26-16-22(45-6)12-13-24(26)28/h7-13,16,18,20,23,27,29H,14-15,17,19H2,1-6H3,(H,37,44)(H,38,40)(H,42,43)/t23-,27+,29+/m1/s1
InChIKeyPCSFDAYFVAMCDF-OVTKCHPXSA-N
MW646.74 g/mol
LogP4.54
Rot. Bonds10

About 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid

1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 44576925) has the molecular formula C35H42N4O8 and a molecular weight of 646.74 g/mol. Its IUPAC name is 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID44576925
Molecular FormulaC35H42N4O8
Molecular Weight646.74 g/mol
Exact Mass646.30
IUPAC Name1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCOc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1
InChIInChI=1S/C35H42N4O8/c1-20(2)29(37-33(44)47-34(3,4)5)31(41)39-19-23(17-27(39)30(40)38-35(14-15-35)32(42)43)46-28-18-25(21-10-8-7-9-11-21)36-26-16-22(45-6)12-13-24(26)28/h7-13,16,18,20,23,27,29H,14-15,17,19H2,1-6H3,(H,37,44)(H,38,40)(H,42,43)/t23-,27+,29+/m1/s1
InChIKeyPCSFDAYFVAMCDF-OVTKCHPXSA-N
XLogP4.54
TPSA156.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.74
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid (CID 44576925) is 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@@H](C(=O)NC4(C(=O)O)CC4)N(C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C3)cc(-c3ccccc3)nc2c1.
What is the InChIKey of 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is PCSFDAYFVAMCDF-OVTKCHPXSA-N. The full InChI is InChI=1S/C35H42N4O8/c1-20(2)29(37-33(44)47-34(3,4)5)31(41)39-19-23(17-27(39)30(40)38-35(14-15-35)32(42)43)46-28-18-25(21-10-8-7-9-11-21)36-26-16-22(45-6)12-13-24(26)28/h7-13,16,18,20,23,27,29H,14-15,17,19H2,1-6H3,(H,37,44)(H,38,40)(H,42,43)/t23-,27+,29+/m1/s1.
What are the key properties of 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid?
1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 646.74 g/mol, XLogP of 4.54, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 44576925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).