but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C30H41N3O5S — CID 23979238

IUPACbut-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C30H41N3O5S/c1-6-10-18-38-29(37)24-23-15-16-30(39-23)25(24)27(35)33(20(5)19-34)26(30)28(36)32(17-7-2)22-13-11-21(12-14-22)31(8-3)9-4/h6-7,11-14,20,23-26,34H,1-2,8-10,15-19H2,3-5H3/t20-,23+,24-,25+,26?,30?/m1/s1
InChIKeyLCLPGQJZNHTRFI-ZSJWNLESSA-N
MW555.74 g/mol
LogP3.64
Rot. Bonds13

About but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23979238) has the molecular formula C30H41N3O5S and a molecular weight of 555.74 g/mol. Its IUPAC name is but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID23979238
Molecular FormulaC30H41N3O5S
Molecular Weight555.74 g/mol
Exact Mass555.28
IUPAC Namebut-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILESC=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@H](C)CO)C(=O)[C@H]13
InChIInChI=1S/C30H41N3O5S/c1-6-10-18-38-29(37)24-23-15-16-30(39-23)25(24)27(35)33(20(5)19-34)26(30)28(36)32(17-7-2)22-13-11-21(12-14-22)31(8-3)9-4/h6-7,11-14,20,23-26,34H,1-2,8-10,15-19H2,3-5H3/t20-,23+,24-,25+,26?,30?/m1/s1
InChIKeyLCLPGQJZNHTRFI-ZSJWNLESSA-N
XLogP3.64
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 53.64
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,6S,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23752612
(5S,6S,7R)-2-N-[4-(diethylamino)phenyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-6-N-phenyl-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23953074
but-3-enyl (5R,6R,7R)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23978814
pent-4-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23895463
but-3-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979488
but-3-enyl (5S,6S,7R)-3-[(2S)-1-hydroxybutan-2-yl]-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23979496
hex-5-enyl (5S,6R,7S)-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-2-[propan-2-yl(prop-2-enyl)carbamoyl]-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25088651
(5S,6R,7S)-2-N-[4-(diethylamino)phenyl]-3-[(2S)-1-hydroxybutan-2-yl]-6-N-methyl-4-oxo-2-N,6-N-bis(prop-2-enyl)-10-thia-3-azatricyclo[5.2.1.01,5]decane-2,6-dicarboxamide
CID 23812351
ethyl (5S,6S,7R)-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23950512
but-3-enyl (5S,6R,7S)-3-(3-hydroxypropyl)-2-[(4-methoxyphenyl)-prop-2-enylcarbamoyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23923507
prop-2-enyl (5S,6S,7R)-2-[(4-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 23810704
but-3-enyl (5S,6S,7R)-2-[(2,6-dimethylphenyl)-prop-2-enylcarbamoyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
CID 25076445

Frequently Asked Questions

What is the IUPAC name of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23979238) is but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCOC(=O)[C@@H]1[C@@H]2CCC3(S2)C(C(=O)N(CC=C)c2ccc(N(CC)CC)cc2)N([C@H](C)CO)C(=O)[C@H]13.
What is the InChIKey of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?
The InChIKey is LCLPGQJZNHTRFI-ZSJWNLESSA-N. The full InChI is InChI=1S/C30H41N3O5S/c1-6-10-18-38-29(37)24-23-15-16-30(39-23)25(24)27(35)33(20(5)19-34)26(30)28(36)32(17-7-2)22-13-11-21(12-14-22)31(8-3)9-4/h6-7,11-14,20,23-26,34H,1-2,8-10,15-19H2,3-5H3/t20-,23+,24-,25+,26?,30?/m1/s1.
What are the key properties of but-3-enyl (5S,6R,7S)-2-[[4-(diethylamino)phenyl]-prop-2-enylcarbamoyl]-3-[(2R)-1-hydroxypropan-2-yl]-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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 555.74 g/mol, XLogP of 3.64, 13 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-[(2R)-1-hydroxypropan-2-yl]-4-oxo-10-thia-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23979238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).