trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid

C23H39N3O5 — CID 138550520

IUPACtrans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
SMILESCC[C@H]1CCCN1C(=O)C[C@@H]1NC(=O)CCCCCCCCCC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H39N3O5/c1-2-17-12-11-15-26(17)21(28)16-19-22(29)25-18(23(30)31)13-9-7-5-3-4-6-8-10-14-20(27)24-19/h17-19H,2-16H2,1H3,(H,24,27)(H,25,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyRMUKBUNVSVZBFP-FHWLQOOXSA-N
MW437.58 g/mol
LogP2.75
Rot. Bonds4

About trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid

trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid (PubChem CID 138550520) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid.

Molecular Properties

Compound Nametrans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
PubChem CID138550520
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC Nametrans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid
SMILESCC[C@H]1CCCN1C(=O)C[C@@H]1NC(=O)CCCCCCCCCC[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H39N3O5/c1-2-17-12-11-15-26(17)21(28)16-19-22(29)25-18(23(30)31)13-9-7-5-3-4-6-8-10-14-20(27)24-19/h17-19H,2-16H2,1H3,(H,24,27)(H,25,29)(H,30,31)/t17-,18-,19-/m0/s1
InChIKeyRMUKBUNVSVZBFP-FHWLQOOXSA-N
XLogP2.75
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid with MolForge

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Related Compounds

[(1R)-1-[[(2S,5S)-2-[2-[(2R)-2-cyclopentylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carbonyl]amino]-3-methylbutyl]boronic acid
CID 175639562
(2R)-1-(2-ethylpiperidine-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 55150970
1-(2-ethylazepan-1-yl)-2-piperidin-4-ylethanone
CID 112701871
2-[2-(2-ethylazepan-1-yl)-2-oxoethoxy]acetic acid
CID 104689142
1-(2-ethylpyrrolidin-1-yl)-2-piperidin-4-ylethanone
CID 60974700
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylazepan-1-yl)-3-methoxypropan-1-one
CID 167776443
4-(2-ethylazepan-1-yl)-4-oxobutanoic acid
CID 115910484
1-(2-ethylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42891834
(5S)-5-[3-[(2S)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 26319382
(5R)-5-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-5-methylpyrrolidin-2-one
CID 26319377
1-(2-ethylpyrrolidin-1-yl)butan-1-one
CID 63083979

Frequently Asked Questions

What is the IUPAC name of trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid?
The IUPAC name of trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid (CID 138550520) is trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid.
What is the SMILES notation for trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid?
The canonical SMILES for trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid is CC[C@H]1CCCN1C(=O)C[C@@H]1NC(=O)CCCCCCCCCC[C@@H](C(=O)O)NC1=O.
What is the InChIKey of trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid?
The InChIKey is RMUKBUNVSVZBFP-FHWLQOOXSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-2-17-12-11-15-26(17)21(28)16-19-22(29)25-18(23(30)31)13-9-7-5-3-4-6-8-10-14-20(27)24-19/h17-19H,2-16H2,1H3,(H,24,27)(H,25,29)(H,30,31)/t17-,18-,19-/m0/s1.
What are the key properties of trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid?
trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid has a molecular weight of 437.58 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,5S)-2-[2-[(2S)-2-ethylpyrrolidin-1-yl]-2-oxoethyl]-3,16-dioxo-1,4-diazacyclohexadecane-5-carboxylic acid is sourced from PubChem (CID 138550520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).