2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid

C37H52N4O6 — CID 90950191

IUPAC2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCNC(=O)OC(C)(C)C)c1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C37H52N4O6/c1-11-31(33(42)43)41(19-18-38-34(44)46-36(5,6)7)26-16-17-29-27(21-26)32(25-14-12-24(4)13-15-25)28(30(40-29)20-23(2)3)22-39-35(45)47-37(8,9)10/h12-17,21,23,31H,11,18-20,22H2,1-10H3,(H,38,44)(H,39,45)(H,42,43)
InChIKeyAYINHOJUIDBADH-UHFFFAOYSA-N
MW648.85 g/mol
LogP7.63
Rot. Bonds12

About 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid

2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid (PubChem CID 90950191) has the molecular formula C37H52N4O6 and a molecular weight of 648.85 g/mol. Its IUPAC name is 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
PubChem CID90950191
Molecular FormulaC37H52N4O6
Molecular Weight648.85 g/mol
Exact Mass648.39
IUPAC Name2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid
SMILESCCC(C(=O)O)N(CCNC(=O)OC(C)(C)C)c1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1
InChIInChI=1S/C37H52N4O6/c1-11-31(33(42)43)41(19-18-38-34(44)46-36(5,6)7)26-16-17-29-27(21-26)32(25-14-12-24(4)13-15-25)28(30(40-29)20-23(2)3)22-39-35(45)47-37(8,9)10/h12-17,21,23,31H,11,18-20,22H2,1-10H3,(H,38,44)(H,39,45)(H,42,43)
InChIKeyAYINHOJUIDBADH-UHFFFAOYSA-N
XLogP7.63
TPSA130.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.85
LogP ≤ 57.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[[6-carbamoyl-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 91174540
(E)-3-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]prop-2-enoic acid
CID 68828211
tert-butyl 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]amino]acetate
CID 68830308
S-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]methyl] ethanethioate
CID 87715973
ethyl 5-[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]pentanoate
CID 51051512
tert-butyl 4-amino-2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-phenylmethoxycarbonylamino]-3-oxobutanoate
CID 69153424
tert-butyl N-[[6-[2-(2-amino-2-oxoethyl)tetrazol-5-yl]-4-(4-methylphenyl)-2-(2-methylpropyl)quinolin-3-yl]methyl]carbamate
CID 86605657
[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl] acetate
CID 69367709
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(1-oxobutan-2-yl)-3-pyridinyl]methyl]carbamate
CID 87886340
2-[[2-methyl-4-(4-methylphenyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)-3-pyridinyl]methylidene]butanoic acid
CID 69447294
tert-butyl N-[[6-methyl-4-(4-methylphenyl)-2-(2-methylpropyl)-5-(2H-tetrazol-5-ylmethyl)-3-pyridinyl]methyl]carbamate
CID 86610841
methyl 4-(4-fluorophenyl)-2-methyl-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-(2-methylpropyl)pyridine-3-carboxylate
CID 69445380

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The IUPAC name of 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid (CID 90950191) is 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid.
What is the SMILES notation for 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The canonical SMILES for 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid is CCC(C(=O)O)N(CCNC(=O)OC(C)(C)C)c1ccc2nc(CC(C)C)c(CNC(=O)OC(C)(C)C)c(-c3ccc(C)cc3)c2c1.
What is the InChIKey of 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
The InChIKey is AYINHOJUIDBADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N4O6/c1-11-31(33(42)43)41(19-18-38-34(44)46-36(5,6)7)26-16-17-29-27(21-26)32(25-14-12-24(4)13-15-25)28(30(40-29)20-23(2)3)22-39-35(45)47-37(8,9)10/h12-17,21,23,31H,11,18-20,22H2,1-10H3,(H,38,44)(H,39,45)(H,42,43).
What are the key properties of 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid?
2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid has a molecular weight of 648.85 g/mol, XLogP of 7.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylphenyl)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-(2-methylpropyl)quinolin-6-yl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]butanoic acid is sourced from PubChem (CID 90950191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).