(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

C26H36N6O5 — CID 23924373

IUPAC(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)O3
InChIInChI=1S/C26H36N6O5/c1-3-13-27-22(34)19-20-24(36)31(14-7-4-8-15-33)21(26(20)12-11-25(19,2)37-26)23(35)28-16-32-18-10-6-5-9-17(18)29-30-32/h5-6,9-10,19-21,33H,3-4,7-8,11-16H2,1-2H3,(H,27,34)(H,28,35)/t19-,20+,21?,25+,26?/m1/s1
InChIKeyRORRLPNSRWOSCV-FQKPGTOISA-N
MW512.61 g/mol
LogP0.96
Rot. Bonds11

About (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide

(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (PubChem CID 23924373) has the molecular formula C26H36N6O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.

Molecular Properties

Compound Name(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
PubChem CID23924373
Molecular FormulaC26H36N6O5
Molecular Weight512.61 g/mol
Exact Mass512.27
IUPAC Name(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
SMILESCCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)O3
InChIInChI=1S/C26H36N6O5/c1-3-13-27-22(34)19-20-24(36)31(14-7-4-8-15-33)21(26(20)12-11-25(19,2)37-26)23(35)28-16-32-18-10-6-5-9-17(18)29-30-32/h5-6,9-10,19-21,33H,3-4,7-8,11-16H2,1-2H3,(H,27,34)(H,28,35)/t19-,20+,21?,25+,26?/m1/s1
InChIKeyRORRLPNSRWOSCV-FQKPGTOISA-N
XLogP0.96
TPSA138.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide with MolForge

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Related Compounds

ethyl (5R,6R,7R)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894460
ethyl (5R,6S,7S)-2-(benzotriazol-1-ylmethylcarbamoyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23809787
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-(6-hydroxyhexyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782578
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-6-N-benzyl-7-ethyl-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23924862
(5R,6R,7R)-3-(6-hydroxyhexyl)-7-methyl-4-oxo-2-N-propan-2-yl-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980625
(5R,6S,7S)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-2-N-(2,4,4-trimethylpentan-2-yl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782542
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896725
(5R,6S,7S)-2-N-butyl-3-(4-hydroxybutyl)-7-methyl-4-oxo-6-N-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868558
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-6-N-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782550
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-7-ethyl-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23782435
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-6-N,7-dimethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868777
(5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23810238

Frequently Asked Questions

What is the IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The IUPAC name of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide (CID 23924373) is (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide.
What is the SMILES notation for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The canonical SMILES for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is CCCNC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)NCn3nnc4ccccc43)C23CC[C@]1(C)O3.
What is the InChIKey of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
The InChIKey is RORRLPNSRWOSCV-FQKPGTOISA-N. The full InChI is InChI=1S/C26H36N6O5/c1-3-13-27-22(34)19-20-24(36)31(14-7-4-8-15-33)21(26(20)12-11-25(19,2)37-26)23(35)28-16-32-18-10-6-5-9-17(18)29-30-32/h5-6,9-10,19-21,33H,3-4,7-8,11-16H2,1-2H3,(H,27,34)(H,28,35)/t19-,20+,21?,25+,26?/m1/s1.
What are the key properties of (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide?
(5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide has a molecular weight of 512.61 g/mol, XLogP of 0.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,7S)-2-N-(benzotriazol-1-ylmethyl)-3-(5-hydroxypentyl)-7-methyl-4-oxo-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide is sourced from PubChem (CID 23924373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).