methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate

C35H55N3O5 — CID 585582

IUPACmethyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H55N3O5/c1-21(2)8-29(31(40)43-3)37-30(39)28(38-33(42)35-18-25-12-26(19-35)14-27(13-25)20-35)6-4-5-7-36-32(41)34-15-22-9-23(16-34)11-24(10-22)17-34/h21-29H,4-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,42)
InChIKeyCXHYTOMFTVQWPA-UHFFFAOYSA-N
MW597.84 g/mol
LogP4.89
Rot. Bonds13

About methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate

methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate (PubChem CID 585582) has the molecular formula C35H55N3O5 and a molecular weight of 597.84 g/mol. Its IUPAC name is methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate
PubChem CID585582
Molecular FormulaC35H55N3O5
Molecular Weight597.84 g/mol
Exact Mass597.41
IUPAC Namemethyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C35H55N3O5/c1-21(2)8-29(31(40)43-3)37-30(39)28(38-33(42)35-18-25-12-26(19-35)14-27(13-25)20-35)6-4-5-7-36-32(41)34-15-22-9-23(16-34)11-24(10-22)17-34/h21-29H,4-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,42)
InChIKeyCXHYTOMFTVQWPA-UHFFFAOYSA-N
XLogP4.89
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.84
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{1-(1-adamantyl)-2-[(2-methoxyethyl)amino]-2-oxoethyl}cyclohexanecarboxamide
CID 2960871
N-(Tricyclo[3.3.1.13,7]dec-1-ylcarbonyl)-L-leucine methyl ester
CID 10990457
N-(1-(1-adamantyl)-2-{[2-(4-morpholinyl)ethyl]amino}-2-oxoethyl)cyclohexanecarboxamide
CID 2961023
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid
CID 44386854
Methyl 2-((3r,5r,7r)-adamantane-1-carboxamido)propanoate
CID 2999267
2-[(Adamantane-1-carbonyl)-amino]-3-{2-[(adamantane-1-carbonyl)-amino]-2-methoxycarbonyl-ethyldisulfanyl}-propionic acid methyl ester
CID 44386898
methyl ((3S,5S,7S)-adamantane-1-carbonyl)-L-alaninate
CID 7090697
Methyl 1-adamantyl[(2,2-dimethylpropanoyl)amino]acetate
CID 2834340
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]adamantane-1-carboxamide
CID 2882670
methyl N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alaninate
CID 2936967
Methyl 2-[2-(adamantan-1-yl)acetamido]-3-methylbutanoate
CID 2941183
2-adamantanyl-N-[1-(2-methylpropyl)-2-morpholin-4-yl-2-oxoethyl]acetamide
CID 2945936

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate?
The IUPAC name of methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate (CID 585582) is methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)C(CCCCNC(=O)C12CC3CC(CC(C3)C1)C2)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate?
The InChIKey is CXHYTOMFTVQWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55N3O5/c1-21(2)8-29(31(40)43-3)37-30(39)28(38-33(42)35-18-25-12-26(19-35)14-27(13-25)20-35)6-4-5-7-36-32(41)34-15-22-9-23(16-34)11-24(10-22)17-34/h21-29H,4-20H2,1-3H3,(H,36,41)(H,37,39)(H,38,42).
What are the key properties of methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate?
methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate has a molecular weight of 597.84 g/mol, XLogP of 4.89, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,6-bis(adamantane-1-carbonylamino)hexanoylamino]-4-methylpentanoate is sourced from PubChem (CID 585582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).