hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C32H42BrN5O6 — CID 23868084

IUPAChex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)Cn2nnc4ccccc42)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C32H42BrN5O6/c1-3-5-6-13-19-43-31(42)25-26-29(40)37(17-11-7-8-12-18-39)28(32(26)20-22(33)27(25)44-32)30(41)36(16-4-2)21-38-24-15-10-9-14-23(24)34-35-38/h3-4,9-10,14-15,22,25-28,39H,1-2,5-8,11-13,16-21H2/t22?,25-,26+,27-,28?,32?/m1/s1
InChIKeyGQCJUKVRRAJOHF-ZNLNAKDCSA-N
MW672.62 g/mol
LogP3.60
Rot. Bonds17

About hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23868084) has the molecular formula C32H42BrN5O6 and a molecular weight of 672.62 g/mol. Its IUPAC name is hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namehex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23868084
Molecular FormulaC32H42BrN5O6
Molecular Weight672.62 g/mol
Exact Mass671.23
IUPAC Namehex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)Cn2nnc4ccccc42)N(CCCCCCO)C(=O)[C@H]13
InChIInChI=1S/C32H42BrN5O6/c1-3-5-6-13-19-43-31(42)25-26-29(40)37(17-11-7-8-12-18-39)28(32(26)20-22(33)27(25)44-32)30(41)36(16-4-2)21-38-24-15-10-9-14-23(24)34-35-38/h3-4,9-10,14-15,22,25-28,39H,1-2,5-8,11-13,16-21H2/t22?,25-,26+,27-,28?,32?/m1/s1
InChIKeyGQCJUKVRRAJOHF-ZNLNAKDCSA-N
XLogP3.60
TPSA127.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.62
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

hex-5-enyl (5R,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979941
[(2S)-2-[[(1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carbonyl]amino]-2-phenylethyl] pent-4-enoate
CID 23983140
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23815166
[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814748
but-3-enyl (5S,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951489
(5R,6S,7R)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-(2-hydroxyethyl)-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23870341
but-3-enyl (5R,6S,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-8-bromo-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23896057
hex-5-enyl (5R,6S,7S)-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-carboxylate
CID 23781447
hex-5-enyl (5R,6R,7S)-8-bromo-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895982
pent-4-enyl (5R,6R,7S)-8-bromo-2-[butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23811131
hex-5-enyl (5S,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781644
ethyl (5R,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950647

Frequently Asked Questions

What is the IUPAC name of hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23868084) is hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)Cn2nnc4ccccc42)N(CCCCCCO)C(=O)[C@H]13.
What is the InChIKey of hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is GQCJUKVRRAJOHF-ZNLNAKDCSA-N. The full InChI is InChI=1S/C32H42BrN5O6/c1-3-5-6-13-19-43-31(42)25-26-29(40)37(17-11-7-8-12-18-39)28(32(26)20-22(33)27(25)44-32)30(41)36(16-4-2)21-38-24-15-10-9-14-23(24)34-35-38/h3-4,9-10,14-15,22,25-28,39H,1-2,5-8,11-13,16-21H2/t22?,25-,26+,27-,28?,32?/m1/s1.
What are the key properties of hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 672.62 g/mol, XLogP of 3.60, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-enyl (5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23868084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).