[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate

C21H35N3O4 — CID 8860287

IUPAC[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](NC(=O)COC(=O)CCCCCNC(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35N3O4/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)24-18(25)13-28-19(26)5-3-2-4-6-23-20(22)27/h14-17H,2-13H2,1H3,(H,24,25)(H3,22,23,27)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyFKUHYNKYTYQHBQ-HILYYZTDSA-N
MW393.53 g/mol
LogP2.48
Rot. Bonds10

About [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate

[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate (PubChem CID 8860287) has the molecular formula C21H35N3O4 and a molecular weight of 393.53 g/mol. Its IUPAC name is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
PubChem CID8860287
Molecular FormulaC21H35N3O4
Molecular Weight393.53 g/mol
Exact Mass393.26
IUPAC Name[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](NC(=O)COC(=O)CCCCCNC(N)=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H35N3O4/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)24-18(25)13-28-19(26)5-3-2-4-6-23-20(22)27/h14-17H,2-13H2,1H3,(H,24,25)(H3,22,23,27)/t14-,15?,16?,17?,21?/m0/s1
InChIKeyFKUHYNKYTYQHBQ-HILYYZTDSA-N
XLogP2.48
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-adamantyl)ethyl]-2-(carbamoylamino)acetamide
CID 18168654
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] cyclopropanecarboxylate
CID 7863390
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 8000690
N-[1-(1-adamantyl)ethyl]-2-aminoacetamide;hydrochloride
CID 119263793
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 25361859
[2-[1-(1-adamantyl)ethylamino]-2-oxoethyl] 4-(1,3-benzothiazol-2-yl)butanoate
CID 3933681
[2-[[(1R)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(2-methoxyphenyl)propanoate
CID 7871042
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650953
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 7169318
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759013
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 7489152
N-[1-(1-adamantyl)ethyl]-4-methylpentanamide
CID 112789585

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate (CID 8860287) is [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate is C[C@H](NC(=O)COC(=O)CCCCCNC(N)=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
The InChIKey is FKUHYNKYTYQHBQ-HILYYZTDSA-N. The full InChI is InChI=1S/C21H35N3O4/c1-14(21-10-15-7-16(11-21)9-17(8-15)12-21)24-18(25)13-28-19(26)5-3-2-4-6-23-20(22)27/h14-17H,2-13H2,1H3,(H,24,25)(H3,22,23,27)/t14-,15?,16?,17?,21?/m0/s1.
What are the key properties of [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate?
[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate has a molecular weight of 393.53 g/mol, XLogP of 2.48, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8860287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).