ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

C39H41N7O8S — CID 10747742

IUPACethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/C=C(\NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C39H41N7O8S/c1-4-54-37(51)28-22-42-39(55-3)46-33(28)40-23-31(45-34(48)27-18-12-7-13-19-27)36(50)44-29(20-25-14-8-5-9-15-25)35(49)41-24-32(47)43-30(38(52)53-2)21-26-16-10-6-11-17-26/h5-19,22-23,29-30H,4,20-21,24H2,1-3H3,(H,41,49)(H,43,47)(H,44,50)(H,45,48)(H,40,42,46)/b31-23-/t29-,30-/m0/s1
InChIKeyIAIGJFGMENGYSX-KYQOZWCLSA-N
MW767.87 g/mol
LogP2.80
Rot. Bonds18

About ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 10747742) has the molecular formula C39H41N7O8S and a molecular weight of 767.87 g/mol. Its IUPAC name is ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID10747742
Molecular FormulaC39H41N7O8S
Molecular Weight767.87 g/mol
Exact Mass767.27
IUPAC Nameethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1N/C=C(\NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C39H41N7O8S/c1-4-54-37(51)28-22-42-39(55-3)46-33(28)40-23-31(45-34(48)27-18-12-7-13-19-27)36(50)44-29(20-25-14-8-5-9-15-25)35(49)41-24-32(47)43-30(38(52)53-2)21-26-16-10-6-11-17-26/h5-19,22-23,29-30H,4,20-21,24H2,1-3H3,(H,41,49)(H,43,47)(H,44,50)(H,45,48)(H,40,42,46)/b31-23-/t29-,30-/m0/s1
InChIKeyIAIGJFGMENGYSX-KYQOZWCLSA-N
XLogP2.80
TPSA206.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.87
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 10842973
methyl (2S)-2-[[2-[[(2S)-2-[[(E)-2-benzamido-3-[(4,6-dimethylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 177383451
methyl (2S)-2-[[2-[[(2S)-2-[[(Z)-2-benzamido-3-[(4-chloro-6-methylpyrimidin-2-yl)amino]prop-2-enoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 10532869
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
CID 39847946
methyl (2S)-2-[[2-[(4-bromobenzoyl)amino]acetyl]amino]-3-phenylpropanoate
CID 2079908
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
methyl 4-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]benzoate
CID 17178335
1-O-ethyl 4-O-[2-[[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl] (E)-but-2-enedioate
CID 9015550
(2S)-2-[(2-chloro-5-ethoxycarbonylpyrimidin-4-yl)amino]-3-phenylpropanoic acid
CID 90837125
methyl (2S)-2-[[2-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 46879179
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
methyl 3-(2-benzamido-3-ethoxy-3-oxopropyl)benzoate
CID 2801513

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 10747742) is ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1N/C=C(\NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is IAIGJFGMENGYSX-KYQOZWCLSA-N. The full InChI is InChI=1S/C39H41N7O8S/c1-4-54-37(51)28-22-42-39(55-3)46-33(28)40-23-31(45-34(48)27-18-12-7-13-19-27)36(50)44-29(20-25-14-8-5-9-15-25)35(49)41-24-32(47)43-30(38(52)53-2)21-26-16-10-6-11-17-26/h5-19,22-23,29-30H,4,20-21,24H2,1-3H3,(H,41,49)(H,43,47)(H,44,50)(H,45,48)(H,40,42,46)/b31-23-/t29-,30-/m0/s1.
What are the key properties of ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 767.87 g/mol, XLogP of 2.80, 18 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(Z)-2-benzamido-3-[[(2S)-1-[[2-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxoprop-1-enyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 10747742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).