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

C27H32ClN5O6S — CID 118571498

IUPACtert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NS(=O)(=O)C2CCCC2)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C27H32ClN5O6S/c1-16(33(26(36)37)27(2,3)4)23-30-21-14-8-13-20(28)22(21)24(34)32(23)18-10-7-9-17(15-18)29-25(35)31-40(38,39)19-11-5-6-12-19/h7-10,13-16,19H,5-6,11-12H2,1-4H3,(H,36,37)(H2,29,31,35)/t16-/m0/s1
InChIKeyWEIILAGUCXTROR-INIZCTEOSA-N
MW590.10 g/mol
LogP5.27
Rot. Bonds6

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

tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571498) has the molecular formula C27H32ClN5O6S and a molecular weight of 590.10 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571498
Molecular FormulaC27H32ClN5O6S
Molecular Weight590.10 g/mol
Exact Mass589.18
IUPAC Nametert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NS(=O)(=O)C2CCCC2)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C27H32ClN5O6S/c1-16(33(26(36)37)27(2,3)4)23-30-21-14-8-13-20(28)22(21)24(34)32(23)18-10-7-9-17(15-18)29-25(35)31-40(38,39)19-11-5-6-12-19/h7-10,13-16,19H,5-6,11-12H2,1-4H3,(H,36,37)(H2,29,31,35)/t16-/m0/s1
InChIKeyWEIILAGUCXTROR-INIZCTEOSA-N
XLogP5.27
TPSA150.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid with MolForge

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Related Compounds

tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
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
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
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(5-tert-butyl-1,2-oxazol-3-yl)urea
CID 118571215

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571498) is tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NS(=O)(=O)C2CCCC2)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is WEIILAGUCXTROR-INIZCTEOSA-N. The full InChI is InChI=1S/C27H32ClN5O6S/c1-16(33(26(36)37)27(2,3)4)23-30-21-14-8-13-20(28)22(21)24(34)32(23)18-10-7-9-17(15-18)29-25(35)31-40(38,39)19-11-5-6-12-19/h7-10,13-16,19H,5-6,11-12H2,1-4H3,(H,36,37)(H2,29,31,35)/t16-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 590.10 g/mol, XLogP of 5.27, 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-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).