tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate

C29H36ClN5O6 — CID 118571563

IUPACtert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36ClN5O6/c1-17(32-27(39)41-29(5,6)7)24-34-21-13-9-12-20(30)23(21)25(37)35(24)19-11-8-10-18(16-19)33-26(38)31-15-14-22(36)40-28(2,3)4/h8-13,16-17H,14-15H2,1-7H3,(H,32,39)(H2,31,33,38)
InChIKeyCLFWMXZOJAFZHN-UHFFFAOYSA-N
MW586.09 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate

tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate (PubChem CID 118571563) has the molecular formula C29H36ClN5O6 and a molecular weight of 586.09 g/mol. Its IUPAC name is tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
PubChem CID118571563
Molecular FormulaC29H36ClN5O6
Molecular Weight586.09 g/mol
Exact Mass585.24
IUPAC Nametert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate
SMILESCC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C29H36ClN5O6/c1-17(32-27(39)41-29(5,6)7)24-34-21-13-9-12-20(30)23(21)25(37)35(24)19-11-8-10-18(16-19)33-26(38)31-15-14-22(36)40-28(2,3)4/h8-13,16-17H,14-15H2,1-7H3,(H,32,39)(H2,31,33,38)
InChIKeyCLFWMXZOJAFZHN-UHFFFAOYSA-N
XLogP5.48
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.09
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate 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

2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
tert-butyl N-[1-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235358
1-[5-chloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556655
tert-butyl N-[1-[5-chloro-3-(3-chloro-5-fluorophenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90236279
tert-butyl N-[1-[5-chloro-3-[3-chloro-5-(difluoromethyl)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 90235379
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
tert-butyl N-[1-(5-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]carbamate
CID 123348346
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-[5-chloro-3-(5-fluoro-2-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]carbamate
CID 140645682
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]quinazolin-3-yl]phenyl]-3-ethylurea
CID 118571317
1-[3-[2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-hydroxyethyl)urea
CID 118571594

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate?
The IUPAC name of tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate (CID 118571563) is tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate is CC(NC(=O)OC(C)(C)C)c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NCCC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate?
The InChIKey is CLFWMXZOJAFZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36ClN5O6/c1-17(32-27(39)41-29(5,6)7)24-34-21-13-9-12-20(30)23(21)25(37)35(24)19-11-8-10-18(16-19)33-26(38)31-15-14-22(36)40-28(2,3)4/h8-13,16-17H,14-15H2,1-7H3,(H,32,39)(H2,31,33,38).
What are the key properties of tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate?
tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate has a molecular weight of 586.09 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[3-[5-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]propanoate is sourced from PubChem (CID 118571563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).