N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide

C21H36N6O3 — CID 164570028

IUPACN-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide
SMILESCn1cc(CCC(=O)NCCCC[C@H](NC(=O)C2CCCCCCC2)C(N)=O)nn1
InChIInChI=1S/C21H36N6O3/c1-27-15-17(25-26-27)12-13-19(28)23-14-8-7-11-18(20(22)29)24-21(30)16-9-5-3-2-4-6-10-16/h15-16,18H,2-14H2,1H3,(H2,22,29)(H,23,28)(H,24,30)/t18-/m0/s1
InChIKeyJYNUESBEBYRYNI-SFHVURJKSA-N
MW420.56 g/mol
LogP1.36
Rot. Bonds11

About N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide

N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide (PubChem CID 164570028) has the molecular formula C21H36N6O3 and a molecular weight of 420.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide
PubChem CID164570028
Molecular FormulaC21H36N6O3
Molecular Weight420.56 g/mol
Exact Mass420.28
IUPAC NameN-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide
SMILESCn1cc(CCC(=O)NCCCC[C@H](NC(=O)C2CCCCCCC2)C(N)=O)nn1
InChIInChI=1S/C21H36N6O3/c1-27-15-17(25-26-27)12-13-19(28)23-14-8-7-11-18(20(22)29)24-21(30)16-9-5-3-2-4-6-10-16/h15-16,18H,2-14H2,1H3,(H2,22,29)(H,23,28)(H,24,30)/t18-/m0/s1
InChIKeyJYNUESBEBYRYNI-SFHVURJKSA-N
XLogP1.36
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 24978561
Boc-KI
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CID 24983080
EK-Mono-IK
CID 24983083
CD-Mono-LK-DP
CID 16129560
(2S,3S)-2-[4-(5-aminopentyl)triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
CID 24978578
EK-Mono-IK-DP
CID 24978575
(2S,3S)-2-[4-[4-(diaminomethylideneamino)butyl]triazol-1-yl]-3-methyl-N-(11-oxo-11-piperazin-1-ylundecyl)pentanamide
CID 24978584
YU-Mono-IK-DP
CID 16129558
CD-Mono-IK-DP
CID 16129536
CD-Mono-LI-DP
CID 16129571
(5S)-5-[4-[(4-cyclohexyltriazol-1-yl)methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 28786488

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide?
The IUPAC name of N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide (CID 164570028) is N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide.
What is the SMILES notation for N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide?
The canonical SMILES for N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide is Cn1cc(CCC(=O)NCCCC[C@H](NC(=O)C2CCCCCCC2)C(N)=O)nn1.
What is the InChIKey of N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide?
The InChIKey is JYNUESBEBYRYNI-SFHVURJKSA-N. The full InChI is InChI=1S/C21H36N6O3/c1-27-15-17(25-26-27)12-13-19(28)23-14-8-7-11-18(20(22)29)24-21(30)16-9-5-3-2-4-6-10-16/h15-16,18H,2-14H2,1H3,(H2,22,29)(H,23,28)(H,24,30)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide?
N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide has a molecular weight of 420.56 g/mol, XLogP of 1.36, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-6-[3-(1-methyltriazol-4-yl)propanoylamino]-1-oxohexan-2-yl]cyclooctanecarboxamide is sourced from PubChem (CID 164570028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).