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

About 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

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 (PubChem CID 23781447) has the molecular formula C32H43N5O6 and a molecular weight of 593.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	23781447
Molecular Formula	C32H43N5O6
Molecular Weight	593.73 g/mol
Exact Mass	593.32
IUPAC Name	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
SMILES	C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)O3
InChI	InChI=1S/C32H43N5O6/c1-4-6-7-13-21-42-30(41)26-25-28(39)36(19-11-8-12-20-38)27(32(25)17-16-31(26,3)43-32)29(40)35(18-5-2)22-37-24-15-10-9-14-23(24)33-34-37/h4-5,9-10,14-15,25-27,38H,1-2,6-8,11-13,16-22H2,3H3/t25-,26+,27?,31-,32?/m0/s1
InChIKey	ZBWXPHAXYJCSSS-GTPGOPBBSA-N
XLogP	3.23
TPSA	127.09 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	16
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.73
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C=CCCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)O3.

What is the InChIKey of 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?

The InChIKey is ZBWXPHAXYJCSSS-GTPGOPBBSA-N. The full InChI is InChI=1S/C32H43N5O6/c1-4-6-7-13-21-42-30(41)26-25-28(39)36(19-11-8-12-20-38)27(32(25)17-16-31(26,3)43-32)29(40)35(18-5-2)22-37-24-15-10-9-14-23(24)33-34-37/h4-5,9-10,14-15,25-27,38H,1-2,6-8,11-13,16-22H2,3H3/t25-,26+,27?,31-,32?/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 593.73 g/mol, XLogP of 3.23, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23781447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).