trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

C28H32N2O2S — CID 93114075

IUPACtrans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C28H32N2O2S/c1-21(2)17-30(28(32)26-16-25(26)23-12-7-4-8-13-23)20-27(31)29(19-24-14-9-15-33-24)18-22-10-5-3-6-11-22/h3-15,21,25-26H,16-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyPEBHJHUQNBFGPO-IZZNHLLZSA-N
MW460.64 g/mol
LogP5.57
Rot. Bonds10

About trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (PubChem CID 93114075) has the molecular formula C28H32N2O2S and a molecular weight of 460.64 g/mol. Its IUPAC name is trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
PubChem CID93114075
Molecular FormulaC28H32N2O2S
Molecular Weight460.64 g/mol
Exact Mass460.22
IUPAC Nametrans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C28H32N2O2S/c1-21(2)17-30(28(32)26-16-25(26)23-12-7-4-8-13-23)20-27(31)29(19-24-14-9-15-33-24)18-22-10-5-3-6-11-22/h3-15,21,25-26H,16-20H2,1-2H3/t25-,26+/m0/s1
InChIKeyPEBHJHUQNBFGPO-IZZNHLLZSA-N
XLogP5.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.64
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2R)-N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-[(2S)-2-methylbutyl]-2-phenylcyclopropane-1-carboxamide
CID 93113864
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)hexanamide
CID 3581124
N-[2-[furan-2-ylmethyl(2-phenylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 3925001
2-[acetyl(cyclopropylmethyl)amino]-N-benzyl-N-(thiophen-2-ylmethyl)acetamide
CID 4600154
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propylcyclopropanecarboxamide
CID 4017696
N-[2-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)furan-2-carboxamide
CID 4577131
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-propan-2-ylcyclohexanecarboxamide
CID 1059581
N-benzyl-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 4044775
N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide
CID 3309618
cis-(1S,2R)-N-[2-[benzyl(furan-2-ylmethyl)amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylcyclopropane-1-carboxamide
CID 93109865
N-[(4-fluorophenyl)methyl]-2-[2-methylpropyl-(2-phenylsulfanylacetyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 3354998
[4-[[2-methylpropyl-[(1S,2R)-2-phenylcyclopropanecarbonyl]amino]methyl]phenyl] methanesulfonate
CID 11891391

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide (CID 93114075) is trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide is CC(C)CN(CC(=O)N(Cc1ccccc1)Cc1cccs1)C(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?
The InChIKey is PEBHJHUQNBFGPO-IZZNHLLZSA-N. The full InChI is InChI=1S/C28H32N2O2S/c1-21(2)17-30(28(32)26-16-25(26)23-12-7-4-8-13-23)20-27(31)29(19-24-14-9-15-33-24)18-22-10-5-3-6-11-22/h3-15,21,25-26H,16-20H2,1-2H3/t25-,26+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide has a molecular weight of 460.64 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 93114075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).