N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide

C39H41N5O4 — CID 122199212

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc3nc(C)ccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C39H41N5O4/c1-3-48-33-18-14-28(15-19-33)22-36(43-37(45)32-17-20-34-31(23-32)16-9-26(2)42-34)39(47)44-35(21-27-7-5-4-6-8-27)38(46)41-25-30-12-10-29(24-40)11-13-30/h4-20,23,35-36H,3,21-22,24-25,40H2,1-2H3,(H,41,46)(H,43,45)(H,44,47)/t35-,36+/m0/s1
InChIKeyWBYJFERZJIJQIQ-MPQUPPDSSA-N
MW643.79 g/mol
LogP4.79
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]-2-methylquinoline-6-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide (PubChem CID 122199212) has the molecular formula C39H41N5O4 and a molecular weight of 643.79 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]-2-methylquinoline-6-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]-2-methylquinoline-6-carboxamide
PubChem CID122199212
Molecular FormulaC39H41N5O4
Molecular Weight643.79 g/mol
Exact Mass643.32
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccc3nc(C)ccc3c2)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C39H41N5O4/c1-3-48-33-18-14-28(15-19-33)22-36(43-37(45)32-17-20-34-31(23-32)16-9-26(2)42-34)39(47)44-35(21-27-7-5-4-6-8-27)38(46)41-25-30-12-10-29(24-40)11-13-30/h4-20,23,35-36H,3,21-22,24-25,40H2,1-2H3,(H,41,46)(H,43,45)(H,44,47)/t35-,36+/m0/s1
InChIKeyWBYJFERZJIJQIQ-MPQUPPDSSA-N
XLogP4.79
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.79
LogP ≤ 54.79
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]-2-methylquinoline-6-carboxamide with MolForge

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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]-2-methylquinoline-6-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]-2-methylquinoline-6-carboxamide (CID 122199212) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-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]-2-methylquinoline-6-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]-2-methylquinoline-6-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2ccc3nc(C)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]-2-methylquinoline-6-carboxamide?
The InChIKey is WBYJFERZJIJQIQ-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H41N5O4/c1-3-48-33-18-14-28(15-19-33)22-36(43-37(45)32-17-20-34-31(23-32)16-9-26(2)42-34)39(47)44-35(21-27-7-5-4-6-8-27)38(46)41-25-30-12-10-29(24-40)11-13-30/h4-20,23,35-36H,3,21-22,24-25,40H2,1-2H3,(H,41,46)(H,43,45)(H,44,47)/t35-,36+/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]-2-methylquinoline-6-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 4.79, 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]-2-methylquinoline-6-carboxamide is sourced from PubChem (CID 122199212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).