(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

C26H31BrN6O5 — CID 23870341

IUPAC(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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C26H31BrN6O5/c1-4-10-30(3)23(35)19-20-24(36)32(12-13-34)22(26(20)14-16(27)21(19)38-26)25(37)31(11-5-2)15-33-18-9-7-6-8-17(18)28-29-33/h4-9,16,19-22,34H,1-2,10-15H2,3H3/t16?,19-,20-,21-,22?,26?/m0/s1
InChIKeyKIUYWHXCXHBSJF-SFRHBPTASA-N
MW587.48 g/mol
LogP0.79
Rot. Bonds10

About (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

(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 (PubChem CID 23870341) has the molecular formula C26H31BrN6O5 and a molecular weight of 587.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23870341
Molecular FormulaC26H31BrN6O5
Molecular Weight587.48 g/mol
Exact Mass586.15
IUPAC Name(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
SMILESC=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1O3
InChIInChI=1S/C26H31BrN6O5/c1-4-10-30(3)23(35)19-20-24(36)32(12-13-34)22(26(20)14-16(27)21(19)38-26)25(37)31(11-5-2)15-33-18-9-7-6-8-17(18)28-29-33/h4-9,16,19-22,34H,1-2,10-15H2,3H3/t16?,19-,20-,21-,22?,26?/m0/s1
InChIKeyKIUYWHXCXHBSJF-SFRHBPTASA-N
XLogP0.79
TPSA121.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.48
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(5R,6R,7S)-2-N-(benzotriazol-1-ylmethyl)-8-bromo-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-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 23926136
(5R,6R,7R)-2-N-(benzotriazol-1-ylmethyl)-3-(3-hydroxypropyl)-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 23812013
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
(5R,6R,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23951789
(5R,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23924041
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
(1S,2S,5R,6R,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
CID 23927696
[(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
[(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,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
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
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1R,2R,5S,6S,7R)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-8-bromo-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899315

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=CCN(C)C(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC(Br)[C@@H]1O3.
What is the InChIKey of (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?
The InChIKey is KIUYWHXCXHBSJF-SFRHBPTASA-N. The full InChI is InChI=1S/C26H31BrN6O5/c1-4-10-30(3)23(35)19-20-24(36)32(12-13-34)22(26(20)14-16(27)21(19)38-26)25(37)31(11-5-2)15-33-18-9-7-6-8-17(18)28-29-33/h4-9,16,19-22,34H,1-2,10-15H2,3H3/t16?,19-,20-,21-,22?,26?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 587.48 g/mol, XLogP of 0.79, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23870341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).