but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C28H36N2O6 — CID 23950982

IUPACbut-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H36N2O6/c1-4-7-18-35-26(34)22-21-24(32)30(16-17-31)23(28(21)14-13-27(22,6-3)36-28)25(33)29(15-5-2)19-20-11-9-8-10-12-20/h4-5,8-12,21-23,31H,1-2,6-7,13-19H2,3H3/t21-,22+,23?,27-,28?/m0/s1
InChIKeyKRZCSCGKAKOLEH-PJDCMPEISA-N
MW496.60 g/mol
LogP2.47
Rot. Bonds12

About but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23950982) has the molecular formula C28H36N2O6 and a molecular weight of 496.60 g/mol. Its IUPAC name is but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23950982
Molecular FormulaC28H36N2O6
Molecular Weight496.60 g/mol
Exact Mass496.26
IUPAC Namebut-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@]1(CC)O3
InChIInChI=1S/C28H36N2O6/c1-4-7-18-35-26(34)22-21-24(32)30(16-17-31)23(28(21)14-13-27(22,6-3)36-28)25(33)29(15-5-2)19-20-11-9-8-10-12-20/h4-5,8-12,21-23,31H,1-2,6-7,13-19H2,3H3/t21-,22+,23?,27-,28?/m0/s1
InChIKeyKRZCSCGKAKOLEH-PJDCMPEISA-N
XLogP2.47
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

but-3-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810303
but-3-enyl (5R,6R,7R)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978804
(5R,6R,7R)-6-N-benzyl-2-N-cyclohexyl-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868695
(5R,6S,7S)-6-N-benzyl-2-N-[4-(diethylamino)phenyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23896151
(5R,6R,7R)-2-N-benzyl-7-ethyl-3-(5-hydroxypentyl)-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23868897
hex-5-enyl (5R,6S,7S)-7-ethyl-3-(2-hydroxyethyl)-4-oxo-2-[pentyl(prop-2-enyl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923203
prop-2-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923161
pent-4-enyl (5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867141
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-pentyl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23783000
prop-2-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23867286
(5R,6R,7R)-6-N-benzyl-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-2-N-propan-2-yl-2-N,6-N-bis(prop-2-enyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23980624
but-3-enyl (5R,6R,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-7-ethyl-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23838890

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23950982) is but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCO)C(C(=O)N(CC=C)Cc3ccccc3)C23CC[C@]1(CC)O3.
What is the InChIKey of but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is KRZCSCGKAKOLEH-PJDCMPEISA-N. The full InChI is InChI=1S/C28H36N2O6/c1-4-7-18-35-26(34)22-21-24(32)30(16-17-31)23(28(21)14-13-27(22,6-3)36-28)25(33)29(15-5-2)19-20-11-9-8-10-12-20/h4-5,8-12,21-23,31H,1-2,6-7,13-19H2,3H3/t21-,22+,23?,27-,28?/m0/s1.
What are the key properties of but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 496.60 g/mol, XLogP of 2.47, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5R,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-7-ethyl-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23950982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).