trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

C16H21N3O3 — CID 38639487

IUPACtrans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-11-7-13(11)16(22)19-10-15(21)18-9-14(20)17-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyNLGZLLYDURMZMI-AAEUAGOBSA-N
MW303.36 g/mol
LogP0.19
Rot. Bonds7

About trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide

trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 38639487) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
PubChem CID38639487
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Nametrans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
SMILESC[C@H]1C[C@@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1
InChIInChI=1S/C16H21N3O3/c1-11-7-13(11)16(22)19-10-15(21)18-9-14(20)17-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)/t11-,13-/m0/s1
InChIKeyNLGZLLYDURMZMI-AAEUAGOBSA-N
XLogP0.19
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide
CID 47030850
(2S)-N-benzyl-2-methylcyclopropane-1-carboxamide
CID 164843692
trans-(1R,2R)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824020
trans-(1S,2S)-N-[2-(benzylamino)-2-oxoethyl]-2-(4-methoxyphenyl)cyclopropane-1-carboxamide
CID 94824019
trans-[2-(benzylamino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2093394
trans-[2-(benzylamino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 2093395
2-methyl-N-phenacylcyclopropane-1-carboxamide
CID 64991605
cis-(1R,2S)-2-(benzylcarbamoyl)cyclopropane-1-carboxylic acid
CID 51776902
N-[(4-hydroxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 47148508
cis-(1R,2S)-2-methyl-N-(3-phenylpropyl)cyclopropane-1-carboxamide
CID 94014482
N-benzyl-2-[(2,6-dimethylcyclohexyl)amino]acetamide
CID 60972200
N-[[4-(bromomethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 107233713

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide (CID 38639487) is trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is C[C@H]1C[C@@H]1C(=O)NCC(=O)NCC(=O)NCc1ccccc1.
What is the InChIKey of trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is NLGZLLYDURMZMI-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11-7-13(11)16(22)19-10-15(21)18-9-14(20)17-8-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,20)(H,18,21)(H,19,22)/t11-,13-/m0/s1.
What are the key properties of trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide?
trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-[2-[[2-(benzylamino)-2-oxoethyl]amino]-2-oxoethyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 38639487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).