[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C38H46ClN3O7 — CID 23814883

IUPAC[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccccc2Cl)N([C@@H](CC)CO)C(=O)[C@@H]13)c1ccccc1
InChIInChI=1S/C38H46ClN3O7/c1-6-9-19-30(44)40(5)24(4)33(25-15-11-10-12-16-25)48-37(47)31-29-20-21-38(49-29)32(31)35(45)42(26(8-3)23-43)34(38)36(46)41(22-7-2)28-18-14-13-17-27(28)39/h6-7,10-18,24,26,29,31-34,43H,1-2,8-9,19-23H2,3-5H3/t24-,26-,29-,31+,32+,33+,34-,38+/m0/s1
InChIKeyVQNQKZBPYMRWSX-NSGRBWATSA-N
MW692.25 g/mol
LogP5.10
Rot. Bonds15

About [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23814883) has the molecular formula C38H46ClN3O7 and a molecular weight of 692.25 g/mol. Its IUPAC name is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23814883
Molecular FormulaC38H46ClN3O7
Molecular Weight692.25 g/mol
Exact Mass691.30
IUPAC Name[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccccc2Cl)N([C@@H](CC)CO)C(=O)[C@@H]13)c1ccccc1
InChIInChI=1S/C38H46ClN3O7/c1-6-9-19-30(44)40(5)24(4)33(25-15-11-10-12-16-25)48-37(47)31-29-20-21-38(49-29)32(31)35(45)42(26(8-3)23-43)34(38)36(46)41(22-7-2)28-18-14-13-17-27(28)39/h6-7,10-18,24,26,29,31-34,43H,1-2,8-9,19-23H2,3-5H3/t24-,26-,29-,31+,32+,33+,34-,38+/m0/s1
InChIKeyVQNQKZBPYMRWSX-NSGRBWATSA-N
XLogP5.10
TPSA116.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.25
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-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

[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23785900
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23757025
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871643
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23756693
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[benzyl(prop-2-enyl)carbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983279
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-3-[(2S)-1-hydroxybutan-2-yl]-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 23899955
[(1R,2R)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955486
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(2R,3S)-1-hydroxy-3-methylpentan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983011
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23955216
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1S,2S,5R,6R,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23983614
ethyl (5R,6R,7R)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894494
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-3-[(1S)-2-hydroxy-1-phenylethyl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23871626

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23814883) is [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCC(=O)N(C)[C@@H](C)[C@@H](OC(=O)[C@@H]1[C@@H]2CC[C@]3(O2)[C@H](C(=O)N(CC=C)c2ccccc2Cl)N([C@@H](CC)CO)C(=O)[C@@H]13)c1ccccc1.
What is the InChIKey of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is VQNQKZBPYMRWSX-NSGRBWATSA-N. The full InChI is InChI=1S/C38H46ClN3O7/c1-6-9-19-30(44)40(5)24(4)33(25-15-11-10-12-16-25)48-37(47)31-29-20-21-38(49-29)32(31)35(45)42(26(8-3)23-43)34(38)36(46)41(22-7-2)28-18-14-13-17-27(28)39/h6-7,10-18,24,26,29,31-34,43H,1-2,8-9,19-23H2,3-5H3/t24-,26-,29-,31+,32+,33+,34-,38+/m0/s1.
What are the key properties of [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
[(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 692.25 g/mol, XLogP of 5.10, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[methyl(pent-4-enoyl)amino]-1-phenylpropyl] (1R,2R,5S,6S,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23814883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).