tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

C29H30ClN5O6S — CID 118571574

IUPACtert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(C)(=O)=O)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H30ClN5O6S/c1-17(35(28(38)39)29(2,3)4)25-32-22-14-9-12-20(30)24(22)26(36)34(25)19-11-8-10-18(16-19)31-27(37)33-21-13-6-7-15-23(21)42(5,40)41/h6-17H,1-5H3,(H,38,39)(H2,31,33,37)/t17-/m0/s1
InChIKeyOKSRIAKYCLMFEW-KRWDZBQOSA-N
MW612.11 g/mol
LogP5.93
Rot. Bonds6

About tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571574) has the molecular formula C29H30ClN5O6S and a molecular weight of 612.11 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571574
Molecular FormulaC29H30ClN5O6S
Molecular Weight612.11 g/mol
Exact Mass611.16
IUPAC Nametert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(C)(=O)=O)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H30ClN5O6S/c1-17(35(28(38)39)29(2,3)4)25-32-22-14-9-12-20(30)24(22)26(36)34(25)19-11-8-10-18(16-19)31-27(37)33-21-13-6-7-15-23(21)42(5,40)41/h6-17H,1-5H3,(H,38,39)(H2,31,33,37)/t17-/m0/s1
InChIKeyOKSRIAKYCLMFEW-KRWDZBQOSA-N
XLogP5.93
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.11
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571498
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
2-[[3-[5-chloro-2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxoquinazolin-3-yl]phenyl]carbamoylamino]benzenesulfonic acid
CID 118571556
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571574) is tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2S(C)(=O)=O)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is OKSRIAKYCLMFEW-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClN5O6S/c1-17(35(28(38)39)29(2,3)4)25-32-22-14-9-12-20(30)24(22)26(36)34(25)19-11-8-10-18(16-19)31-27(37)33-21-13-6-7-15-23(21)42(5,40)41/h6-17H,1-5H3,(H,38,39)(H2,31,33,37)/t17-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 612.11 g/mol, XLogP of 5.93, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).