pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

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

pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23839137) has the molecular formula C29H37N5O6 and a molecular weight of 551.64 g/mol. Its IUPAC name is pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23839137
Molecular Formula	C29H37N5O6
Molecular Weight	551.64 g/mol
Exact Mass	551.27
IUPAC Name	pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)O3
InChI	InChI=1S/C29H37N5O6/c1-4-6-9-18-39-27(38)23-22-25(36)33(16-10-17-35)24(29(22)14-13-28(23,3)40-29)26(37)32(15-5-2)19-34-21-12-8-7-11-20(21)30-31-34/h4-5,7-8,11-12,22-24,35H,1-2,6,9-10,13-19H2,3H3/t22-,23+,24?,28-,29?/m0/s1
InChIKey	SQFZKYGIVRYRCT-GOMPMTLUSA-N
XLogP	2.06
TPSA	127.09 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	13
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.64
LogP ≤ 5	2.06
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 pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23839137) is pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)Cn3nnc4ccccc43)C23CC[C@]1(C)O3.

What is the InChIKey of pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is SQFZKYGIVRYRCT-GOMPMTLUSA-N. The full InChI is InChI=1S/C29H37N5O6/c1-4-6-9-18-39-27(38)23-22-25(36)33(16-10-17-35)24(29(22)14-13-28(23,3)40-29)26(37)32(15-5-2)19-34-21-12-8-7-11-20(21)30-31-34/h4-5,7-8,11-12,22-24,35H,1-2,6,9-10,13-19H2,3H3/t22-,23+,24?,28-,29?/m0/s1.

What are the key properties of pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 551.64 g/mol, XLogP of 2.06, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6S,7S)-2-[benzotriazol-1-ylmethyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23839137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).