methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate

C40H44N6O4S — CID 54105453

IUPACmethyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)NC(Cc1cccs1)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C40H44N6O4S/c1-5-28(2)37(46(29(3)47)39-22-42-27-45(39)23-31-17-15-30(21-41)16-18-31)25-44(24-33-12-8-11-32-10-6-7-14-35(32)33)26-38(48)43-36(40(49)50-4)20-34-13-9-19-51-34/h6-19,22,27-28,36-37H,5,20,23-26H2,1-4H3,(H,43,48)/t28-,36?,37+/m0/s1
InChIKeyNDKVDIKZLVQAQF-NZGDQBGMSA-N
MW704.90 g/mol
LogP6.19
Rot. Bonds16

About methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate

methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate (PubChem CID 54105453) has the molecular formula C40H44N6O4S and a molecular weight of 704.90 g/mol. Its IUPAC name is methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate
PubChem CID54105453
Molecular FormulaC40H44N6O4S
Molecular Weight704.90 g/mol
Exact Mass704.31
IUPAC Namemethyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate
SMILESCC[C@H](C)[C@@H](CN(CC(=O)NC(Cc1cccs1)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C40H44N6O4S/c1-5-28(2)37(46(29(3)47)39-22-42-27-45(39)23-31-17-15-30(21-41)16-18-31)25-44(24-33-12-8-11-32-10-6-7-14-35(32)33)26-38(48)43-36(40(49)50-4)20-34-13-9-19-51-34/h6-19,22,27-28,36-37H,5,20,23-26H2,1-4H3,(H,43,48)/t28-,36?,37+/m0/s1
InChIKeyNDKVDIKZLVQAQF-NZGDQBGMSA-N
XLogP6.19
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.90
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate (CID 54105453) is methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate is CC[C@H](C)[C@@H](CN(CC(=O)NC(Cc1cccs1)C(=O)OC)Cc1cccc2ccccc12)N(C(C)=O)c1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate?
The InChIKey is NDKVDIKZLVQAQF-NZGDQBGMSA-N. The full InChI is InChI=1S/C40H44N6O4S/c1-5-28(2)37(46(29(3)47)39-22-42-27-45(39)23-31-17-15-30(21-41)16-18-31)25-44(24-33-12-8-11-32-10-6-7-14-35(32)33)26-38(48)43-36(40(49)50-4)20-34-13-9-19-51-34/h6-19,22,27-28,36-37H,5,20,23-26H2,1-4H3,(H,43,48)/t28-,36?,37+/m0/s1.
What are the key properties of methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate?
methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate has a molecular weight of 704.90 g/mol, XLogP of 6.19, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[[(2S,3S)-2-[acetyl-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]amino]-3-methylpentyl]-(naphthalen-1-ylmethyl)amino]acetyl]amino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 54105453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).