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]pyridine-4-carboxamide

C34H35Cl2N5O4 — CID 71499303

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]pyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H35Cl2N5O4/c1-2-45-27-10-7-22(8-11-27)18-31(40-32(42)26-13-15-38-16-14-26)34(44)41-30(19-25-9-12-28(35)29(36)17-25)33(43)39-21-24-5-3-23(20-37)4-6-24/h3-17,30-31H,2,18-21,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t30-,31+/m0/s1
InChIKeyOKGHJSOTBPWZDZ-IOWSJCHKSA-N
MW648.59 g/mol
LogP4.63
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]pyridine-4-carboxamide

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]pyridine-4-carboxamide (PubChem CID 71499303) has the molecular formula C34H35Cl2N5O4 and a molecular weight of 648.59 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]pyridine-4-carboxamide.

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]pyridine-4-carboxamide
PubChem CID71499303
Molecular FormulaC34H35Cl2N5O4
Molecular Weight648.59 g/mol
Exact Mass647.21
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]pyridine-4-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2ccncc2)C(=O)N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H35Cl2N5O4/c1-2-45-27-10-7-22(8-11-27)18-31(40-32(42)26-13-15-38-16-14-26)34(44)41-30(19-25-9-12-28(35)29(36)17-25)33(43)39-21-24-5-3-23(20-37)4-6-24/h3-17,30-31H,2,18-21,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t30-,31+/m0/s1
InChIKeyOKGHJSOTBPWZDZ-IOWSJCHKSA-N
XLogP4.63
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.59
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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]pyridine-4-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]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide?
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]pyridine-4-carboxamide (CID 71499303) 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]pyridine-4-carboxamide.
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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2ccncc2)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]pyridine-4-carboxamide?
The InChIKey is OKGHJSOTBPWZDZ-IOWSJCHKSA-N. The full InChI is InChI=1S/C34H35Cl2N5O4/c1-2-45-27-10-7-22(8-11-27)18-31(40-32(42)26-13-15-38-16-14-26)34(44)41-30(19-25-9-12-28(35)29(36)17-25)33(43)39-21-24-5-3-23(20-37)4-6-24/h3-17,30-31H,2,18-21,37H2,1H3,(H,39,43)(H,40,42)(H,41,44)/t30-,31+/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]pyridine-4-carboxamide?
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]pyridine-4-carboxamide has a molecular weight of 648.59 g/mol, XLogP of 4.63, 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]-3-(3,4-dichlorophenyl)-1-oxopropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 71499303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).