N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

C35H36Cl2N4O4 — CID 71499248

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-23(13-16-28)19-32(40-33(42)27-6-4-3-5-7-27)35(44)41-31(20-26-14-17-29(36)30(37)18-26)34(43)39-22-25-10-8-24(21-38)9-11-25/h3-18,31-32H,2,19-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m0/s1
InChIKeyMZNWXAJMLAFTSG-AJQTZOPKSA-N
MW647.60 g/mol
LogP5.24
Rot. Bonds14

About N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (PubChem CID 71499248) has the molecular formula C35H36Cl2N4O4 and a molecular weight of 647.60 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
PubChem CID71499248
Molecular FormulaC35H36Cl2N4O4
Molecular Weight647.60 g/mol
Exact Mass646.21
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-23(13-16-28)19-32(40-33(42)27-6-4-3-5-7-27)35(44)41-31(20-26-14-17-29(36)30(37)18-26)34(43)39-22-25-10-8-24(21-38)9-11-25/h3-18,31-32H,2,19-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m0/s1
InChIKeyMZNWXAJMLAFTSG-AJQTZOPKSA-N
XLogP5.24
TPSA122.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.60
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The IUPAC name of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide (CID 71499248) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is CCOc1ccc(C[C@@H](NC(=O)c2ccccc2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1.
What is the InChIKey of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
The InChIKey is MZNWXAJMLAFTSG-AJQTZOPKSA-N. The full InChI is InChI=1S/C35H36Cl2N4O4/c1-2-45-28-15-12-23(13-16-28)19-32(40-33(42)27-6-4-3-5-7-27)35(44)41-31(20-26-14-17-29(36)30(37)18-26)34(43)39-22-25-10-8-24(21-38)9-11-25/h3-18,31-32H,2,19-22,38H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t31-,32+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide has a molecular weight of 647.60 g/mol, XLogP of 5.24, 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]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide is sourced from PubChem (CID 71499248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).