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

C39H40N4O4 — CID 71499476

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C39H40N4O4/c1-2-47-32-21-19-28(20-22-32)24-36(42-37(44)34-14-8-12-31-11-6-7-13-33(31)34)39(46)43-35(23-27-9-4-3-5-10-27)38(45)41-26-30-17-15-29(25-40)16-18-30/h3-22,35-36H,2,23-26,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t35-,36+/m0/s1
InChIKeyTYYQIBDJBZYMOH-MPQUPPDSSA-N
MW628.77 g/mol
LogP5.08
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]naphthalene-1-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-carboxamide (PubChem CID 71499476) has the molecular formula C39H40N4O4 and a molecular weight of 628.77 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]naphthalene-1-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]naphthalene-1-carboxamide
PubChem CID71499476
Molecular FormulaC39H40N4O4
Molecular Weight628.77 g/mol
Exact Mass628.30
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cccc3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C39H40N4O4/c1-2-47-32-21-19-28(20-22-32)24-36(42-37(44)34-14-8-12-31-11-6-7-13-33(31)34)39(46)43-35(23-27-9-4-3-5-10-27)38(45)41-26-30-17-15-29(25-40)16-18-30/h3-22,35-36H,2,23-26,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/t35-,36+/m0/s1
InChIKeyTYYQIBDJBZYMOH-MPQUPPDSSA-N
XLogP5.08
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-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]naphthalene-1-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]naphthalene-1-carboxamide (CID 71499476) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-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]naphthalene-1-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]naphthalene-1-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cccc3ccccc23)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]naphthalene-1-carboxamide?
The InChIKey is TYYQIBDJBZYMOH-MPQUPPDSSA-N. The full InChI is InChI=1S/C39H40N4O4/c1-2-47-32-21-19-28(20-22-32)24-36(42-37(44)34-14-8-12-31-11-6-7-13-33(31)34)39(46)43-35(23-27-9-4-3-5-10-27)38(45)41-26-30-17-15-29(25-40)16-18-30/h3-22,35-36H,2,23-26,40H2,1H3,(H,41,45)(H,42,44)(H,43,46)/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]naphthalene-1-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]naphthalene-1-carboxamide has a molecular weight of 628.77 g/mol, XLogP of 5.08, 14 rotatable bonds, 4 hydrogen bond donors, and 5 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]naphthalene-1-carboxamide is sourced from PubChem (CID 71499476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).