[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C34H47N3O7 — CID 23955662

IUPAC[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)C(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1
InChIInChI=1S/C34H47N3O7/c1-6-8-16-26(39)35-22-25(23-14-10-9-11-15-23)43-32(42)27-24-17-18-34(44-24)28(27)30(40)36(20-12-13-21-38)29(34)31(41)37(19-7-2)33(3,4)5/h6-7,9-11,14-15,24-25,27-29,38H,1-2,8,12-13,16-22H2,3-5H3,(H,35,39)/t24-,25+,27+,28+,29-,34+/m1/s1
InChIKeyBGTGHVVQOVUURZ-NIHWNHLOSA-N
MW609.76 g/mol
LogP3.31
Rot. Bonds15

About [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23955662) has the molecular formula C34H47N3O7 and a molecular weight of 609.76 g/mol. Its IUPAC name is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23955662
Molecular FormulaC34H47N3O7
Molecular Weight609.76 g/mol
Exact Mass609.34
IUPAC Name[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)C(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1
InChIInChI=1S/C34H47N3O7/c1-6-8-16-26(39)35-22-25(23-14-10-9-11-15-23)43-32(42)27-24-17-18-34(44-24)28(27)30(40)36(20-12-13-21-38)29(34)31(41)37(19-7-2)33(3,4)5/h6-7,9-11,14-15,24-25,27-29,38H,1-2,8,12-13,16-22H2,3-5H3,(H,35,39)/t24-,25+,27+,28+,29-,34+/m1/s1
InChIKeyBGTGHVVQOVUURZ-NIHWNHLOSA-N
XLogP3.31
TPSA125.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate with MolForge

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Related Compounds

[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756527
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-3-(5-hydroxypentyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983491
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[cyclohexyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899819
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(5-hydroxypentyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23927858
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23814698
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23899505
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785615
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1R,2R,5S,6S,7S)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983079
[(1S)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756989
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756709
[(2R)-1-(pent-4-enoylamino)propan-2-yl] (1S,2S,5R,6R,7R)-2-[benzyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23815157
[(1S,2R)-2-(pent-4-enoylamino)-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-(4-hydroxybutyl)-4-oxo-2-[prop-2-enyl(2,4,4-trimethylpentan-2-yl)carbamoyl]-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871919

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23955662) is [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)NC[C@H](OC(=O)[C@@H]1[C@H]2C(=O)N(CCCCO)[C@H](C(=O)N(CC=C)C(C)(C)C)[C@]23CC[C@H]1O3)c1ccccc1.
What is the InChIKey of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is BGTGHVVQOVUURZ-NIHWNHLOSA-N. The full InChI is InChI=1S/C34H47N3O7/c1-6-8-16-26(39)35-22-25(23-14-10-9-11-15-23)43-32(42)27-24-17-18-34(44-24)28(27)30(40)36(20-12-13-21-38)29(34)31(41)37(19-7-2)33(3,4)5/h6-7,9-11,14-15,24-25,27-29,38H,1-2,8,12-13,16-22H2,3-5H3,(H,35,39)/t24-,25+,27+,28+,29-,34+/m1/s1.
What are the key properties of [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
[(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 609.76 g/mol, XLogP of 3.31, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(pent-4-enoylamino)-1-phenylethyl] (1S,2S,5R,6R,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23955662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).