N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide

C38H38ClN5O4 — CID 122199213

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C38H38ClN5O4/c1-2-48-32-16-12-26(13-17-32)19-35(43-36(45)30-20-29-14-15-31(39)21-33(29)41-24-30)38(47)44-34(18-25-6-4-3-5-7-25)37(46)42-23-28-10-8-27(22-40)9-11-28/h3-17,20-21,24,34-35H,2,18-19,22-23,40H2,1H3,(H,42,46)(H,43,45)(H,44,47)/t34-,35+/m0/s1
InChIKeyGRBCXZQPXFWSKI-OIDHKYIRSA-N
MW664.21 g/mol
LogP5.13
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide (PubChem CID 122199213) has the molecular formula C38H38ClN5O4 and a molecular weight of 664.21 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide
PubChem CID122199213
Molecular FormulaC38H38ClN5O4
Molecular Weight664.21 g/mol
Exact Mass663.26
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C38H38ClN5O4/c1-2-48-32-16-12-26(13-17-32)19-35(43-36(45)30-20-29-14-15-31(39)21-33(29)41-24-30)38(47)44-34(18-25-6-4-3-5-7-25)37(46)42-23-28-10-8-27(22-40)9-11-28/h3-17,20-21,24,34-35H,2,18-19,22-23,40H2,1H3,(H,42,46)(H,43,45)(H,44,47)/t34-,35+/m0/s1
InChIKeyGRBCXZQPXFWSKI-OIDHKYIRSA-N
XLogP5.13
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.21
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide (CID 122199213) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cnc3cc(Cl)ccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide?
The InChIKey is GRBCXZQPXFWSKI-OIDHKYIRSA-N. The full InChI is InChI=1S/C38H38ClN5O4/c1-2-48-32-16-12-26(13-17-32)19-35(43-36(45)30-20-29-14-15-31(39)21-33(29)41-24-30)38(47)44-34(18-25-6-4-3-5-7-25)37(46)42-23-28-10-8-27(22-40)9-11-28/h3-17,20-21,24,34-35H,2,18-19,22-23,40H2,1H3,(H,42,46)(H,43,45)(H,44,47)/t34-,35+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide has a molecular weight of 664.21 g/mol, XLogP of 5.13, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-7-chloroquinoline-3-carboxamide is sourced from PubChem (CID 122199213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).