N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide

C34H40N6O4 — CID 122199209

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cc(C)nn2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H40N6O4/c1-4-44-28-16-14-25(15-17-28)20-30(38-34(43)31-18-23(2)39-40(31)3)33(42)37-29(19-24-8-6-5-7-9-24)32(41)36-22-27-12-10-26(21-35)11-13-27/h5-18,29-30H,4,19-22,35H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/t29-,30+/m0/s1
InChIKeySGTZLYYWDILAOO-XZWHSSHBSA-N
MW596.73 g/mol
LogP2.97
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]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-3-carboxamide (PubChem CID 122199209) has the molecular formula C34H40N6O4 and a molecular weight of 596.73 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]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-3-carboxamide
PubChem CID122199209
Molecular FormulaC34H40N6O4
Molecular Weight596.73 g/mol
Exact Mass596.31
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2cc(C)nn2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H40N6O4/c1-4-44-28-16-14-25(15-17-28)20-30(38-34(43)31-18-23(2)39-40(31)3)33(42)37-29(19-24-8-6-5-7-9-24)32(41)36-22-27-12-10-26(21-35)11-13-27/h5-18,29-30H,4,19-22,35H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/t29-,30+/m0/s1
InChIKeySGTZLYYWDILAOO-XZWHSSHBSA-N
XLogP2.97
TPSA140.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.73
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-3-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]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-3-carboxamide (CID 122199209) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-3-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2cc(C)nn2C)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]-2,5-dimethylpyrazole-3-carboxamide?
The InChIKey is SGTZLYYWDILAOO-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H40N6O4/c1-4-44-28-16-14-25(15-17-28)20-30(38-34(43)31-18-23(2)39-40(31)3)33(42)37-29(19-24-8-6-5-7-9-24)32(41)36-22-27-12-10-26(21-35)11-13-27/h5-18,29-30H,4,19-22,35H2,1-3H3,(H,36,41)(H,37,42)(H,38,43)/t29-,30+/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]-2,5-dimethylpyrazole-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]-2,5-dimethylpyrazole-3-carboxamide has a molecular weight of 596.73 g/mol, XLogP of 2.97, 14 rotatable bonds, 4 hydrogen bond donors, and 7 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]-2,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 122199209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).