but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C31H43N3O5S — CID 23867515

IUPACbut-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3
InChIInChI=1S/C31H43N3O5S/c1-6-10-21-39-29(38)25-24-27(36)34(19-11-20-35)26(31(24)17-16-30(25,5)40-31)28(37)33(18-7-2)23-14-12-22(13-15-23)32(8-3)9-4/h6-7,12-15,24-26,35H,1-2,8-11,16-21H2,3-5H3/t24-,25+,26?,30-,31?/m0/s1
InChIKeyZCMPGDUOEJEZNL-UAZWMFBXSA-N
MW569.77 g/mol
LogP4.03
Rot. Bonds14

About but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23867515) has the molecular formula C31H43N3O5S and a molecular weight of 569.77 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Namebut-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23867515
Molecular FormulaC31H43N3O5S
Molecular Weight569.77 g/mol
Exact Mass569.29
IUPAC Namebut-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3
InChIInChI=1S/C31H43N3O5S/c1-6-10-21-39-29(38)25-24-27(36)34(19-11-20-35)26(31(24)17-16-30(25,5)40-31)28(37)33(18-7-2)23-14-12-22(13-15-23)32(8-3)9-4/h6-7,12-15,24-26,35H,1-2,8-11,16-21H2,3-5H3/t24-,25+,26?,30-,31?/m0/s1
InChIKeyZCMPGDUOEJEZNL-UAZWMFBXSA-N
XLogP4.03
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.77
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

pent-4-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752529
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-6-N-propyl-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23841003
pent-4-enyl (5S,6S,7R)-3-(3-hydroxypropyl)-7-methyl-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23951411
but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978949
but-3-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810617
but-3-enyl (5S,6S,7R)-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752637
hex-5-enyl (5S,6S,7R)-2-[(2,5-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923627
ethyl (5S,6R,7S)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23894617
hex-5-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(6-hydroxyhexyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781617
but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-7-ethyl-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950883
prop-2-enyl (5S,6R,7S)-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23781641
hex-5-enyl (5S,6R,7S)-2-[butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979323

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The IUPAC name of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23867515) is but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.
What is the SMILES notation for but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The canonical SMILES for but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@H]1[C@H]2C(=O)N(CCCO)C(C(=O)N(CC=C)c3ccc(N(CC)CC)cc3)C23CC[C@]1(C)S3.
What is the InChIKey of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is ZCMPGDUOEJEZNL-UAZWMFBXSA-N. The full InChI is InChI=1S/C31H43N3O5S/c1-6-10-21-39-29(38)25-24-27(36)34(19-11-20-35)26(31(24)17-16-30(25,5)40-31)28(37)33(18-7-2)23-14-12-22(13-15-23)32(8-3)9-4/h6-7,12-15,24-26,35H,1-2,8-11,16-21H2,3-5H3/t24-,25+,26?,30-,31?/m0/s1.
What are the key properties of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 569.77 g/mol, XLogP of 4.03, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-(3-hydroxypropyl)-7-methyl-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23867515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).