2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate

C29H26ClN3O5 — CID 71764580

IUPAC2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
SMILESCC(=O)O[C@@H](C(=O)OCCNc1ccnc2cc(Cl)ccc12)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26ClN3O5/c1-19(34)38-27(26(20-8-4-2-5-9-20)33-28(35)21-10-6-3-7-11-21)29(36)37-17-16-32-24-14-15-31-25-18-22(30)12-13-23(24)25/h2-15,18,26-27H,16-17H2,1H3,(H,31,32)(H,33,35)/t26-,27+/m0/s1
InChIKeyXOWMYCMBYMZUCH-RRPNLBNLSA-N
MW532.00 g/mol
LogP4.95
Rot. Bonds10

About 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate

2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (PubChem CID 71764580) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
PubChem CID71764580
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Name2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate
SMILESCC(=O)O[C@@H](C(=O)OCCNc1ccnc2cc(Cl)ccc12)[C@@H](NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26ClN3O5/c1-19(34)38-27(26(20-8-4-2-5-9-20)33-28(35)21-10-6-3-7-11-21)29(36)37-17-16-32-24-14-15-31-25-18-22(30)12-13-23(24)25/h2-15,18,26-27H,16-17H2,1H3,(H,31,32)(H,33,35)/t26-,27+/m0/s1
InChIKeyXOWMYCMBYMZUCH-RRPNLBNLSA-N
XLogP4.95
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The IUPAC name of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate (CID 71764580) is 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate.
What is the SMILES notation for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The canonical SMILES for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is CC(=O)O[C@@H](C(=O)OCCNc1ccnc2cc(Cl)ccc12)[C@@H](NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
The InChIKey is XOWMYCMBYMZUCH-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-19(34)38-27(26(20-8-4-2-5-9-20)33-28(35)21-10-6-3-7-11-21)29(36)37-17-16-32-24-14-15-31-25-18-22(30)12-13-23(24)25/h2-15,18,26-27H,16-17H2,1H3,(H,31,32)(H,33,35)/t26-,27+/m0/s1.
What are the key properties of 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate?
2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate has a molecular weight of 532.00 g/mol, XLogP of 4.95, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-chloroquinolin-4-yl)amino]ethyl (2R,3S)-2-acetyloxy-3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 71764580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).