[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

C22H33N3O5 — CID 8888670

IUPAC[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C22H33N3O5/c1-13(19(27)30-12-18(26)25-21(29)24-17-4-2-3-5-17)23-20(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h13-17H,2-12H2,1H3,(H,23,28)(H2,24,25,26,29)/t13-,14?,15?,16?,22?/m0/s1
InChIKeyXMYMSYCCXCFZQD-QRYOHXEKSA-N
MW419.52 g/mol
LogP2.02
Rot. Bonds6

About [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (PubChem CID 8888670) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
PubChem CID8888670
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
SMILESC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C22H33N3O5/c1-13(19(27)30-12-18(26)25-21(29)24-17-4-2-3-5-17)23-20(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h13-17H,2-12H2,1H3,(H,23,28)(H2,24,25,26,29)/t13-,14?,15?,16?,22?/m0/s1
InChIKeyXMYMSYCCXCFZQD-QRYOHXEKSA-N
XLogP2.02
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7447942
(4-methylphenyl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888613
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(adamantane-1-carbonylamino)propanoate
CID 8509142
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888721
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888609
[2-(cyclooctylamino)-2-oxoethyl] adamantane-1-carboxylate
CID 23761708
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 55323822
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(5S,7S)-3-hydroxy-1-adamantyl]acetate
CID 23376803
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2R,3R)-3-methyl-2-phenylpentanoate
CID 7772669
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772661
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882621
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-[(2-fluorophenyl)sulfonylamino]propanoate
CID 8849453

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate (CID 8888670) is [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is C[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)OCC(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
The InChIKey is XMYMSYCCXCFZQD-QRYOHXEKSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-13(19(27)30-12-18(26)25-21(29)24-17-4-2-3-5-17)23-20(28)22-9-14-6-15(10-22)8-16(7-14)11-22/h13-17H,2-12H2,1H3,(H,23,28)(H2,24,25,26,29)/t13-,14?,15?,16?,22?/m0/s1.
What are the key properties of [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate?
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate has a molecular weight of 419.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 8888670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).