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

C34H39N5O4S — CID 71499173

IUPACN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2sc(C)nc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H39N5O4S/c1-4-43-28-16-14-25(15-17-28)19-30(39-34(42)31-22(2)37-23(3)44-31)33(41)38-29(18-24-8-6-5-7-9-24)32(40)36-21-27-12-10-26(20-35)11-13-27/h5-17,29-30H,4,18-21,35H2,1-3H3,(H,36,40)(H,38,41)(H,39,42)/t29-,30+/m0/s1
InChIKeyWBCSMOPGOQKPQY-XZWHSSHBSA-N
MW613.78 g/mol
LogP4.00
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]-2,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 71499173) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 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]-2,4-dimethyl-1,3-thiazole-5-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID71499173
Molecular FormulaC34H39N5O4S
Molecular Weight613.78 g/mol
Exact Mass613.27
IUPAC NameN-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCCOc1ccc(C[C@@H](NC(=O)c2sc(C)nc2C)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccc(CN)cc2)cc1
InChIInChI=1S/C34H39N5O4S/c1-4-43-28-16-14-25(15-17-28)19-30(39-34(42)31-22(2)37-23(3)44-31)33(41)38-29(18-24-8-6-5-7-9-24)32(40)36-21-27-12-10-26(20-35)11-13-27/h5-17,29-30H,4,18-21,35H2,1-3H3,(H,36,40)(H,38,41)(H,39,42)/t29-,30+/m0/s1
InChIKeyWBCSMOPGOQKPQY-XZWHSSHBSA-N
XLogP4.00
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.78
LogP ≤ 54.00
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]-2,4-dimethyl-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2,4-dimethyl-1,3-thiazole-5-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide (CID 71499173) is N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-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]-2,4-dimethyl-1,3-thiazole-5-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]-2,4-dimethyl-1,3-thiazole-5-carboxamide is CCOc1ccc(C[C@@H](NC(=O)c2sc(C)nc2C)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]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is WBCSMOPGOQKPQY-XZWHSSHBSA-N. The full InChI is InChI=1S/C34H39N5O4S/c1-4-43-28-16-14-25(15-17-28)19-30(39-34(42)31-22(2)37-23(3)44-31)33(41)38-29(18-24-8-6-5-7-9-24)32(40)36-21-27-12-10-26(20-35)11-13-27/h5-17,29-30H,4,18-21,35H2,1-3H3,(H,36,40)(H,38,41)(H,39,42)/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]-2,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 613.78 g/mol, XLogP of 4.00, 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]-2,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 71499173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).