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

C29H30ClN5O5 — CID 118571838

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

tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571838) has the molecular formula C29H30ClN5O5 and a molecular weight of 564.04 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• PubChem CID: 118571838
• Molecular Formula: C29H30ClN5O5
• Molecular Weight: 564.04 g/mol
• Exact Mass: 563.19
• IUPAC Name: tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
• SMILES: COc1ccccc1NC(=O)Nc1cccc(-n2c([C@H](C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1
• InChI: InChI=1S/C29H30ClN5O5/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)40-5/h6-17H,1-5H3,(H,38,39)(H2,31,33,37)/t17-/m0/s1
• InChIKey: UBXFHDRMZKFOMY-KRWDZBQOSA-N
• XLogP: 6.53
• TPSA: 125.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.04
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The IUPAC name of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid (CID 118571838) is tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is COc1ccccc1NC(=O)Nc1cccc(-n2c([C@H](C)N(C(=O)O)C(C)(C)C)nc3cccc(Cl)c3c2=O)c1.

What is the InChIKey of tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

The InChIKey is UBXFHDRMZKFOMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C29H30ClN5O5/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)40-5/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-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid?

tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 564.04 g/mol, XLogP of 6.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).