(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone

C21H28N4O5S2 — CID 123716293

IUPAC(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
SMILESCC=C1NC(=O)c2csc(n2)CNC(=O)C[C@@H](C=CCCS)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/t13-,18+/m1/s1
InChIKeyPWOYGNLEMBIIES-ACJLOTCBSA-N
MW480.61 g/mol
LogP1.73
Rot. Bonds4

About (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone

(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone (PubChem CID 123716293) has the molecular formula C21H28N4O5S2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone.

Molecular Properties

Compound Name(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
PubChem CID123716293
Molecular FormulaC21H28N4O5S2
Molecular Weight480.61 g/mol
Exact Mass480.15
IUPAC Name(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
SMILESCC=C1NC(=O)c2csc(n2)CNC(=O)C[C@@H](C=CCCS)OC(=O)[C@H](C(C)C)NC1=O
InChIInChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/t13-,18+/m1/s1
InChIKeyPWOYGNLEMBIIES-ACJLOTCBSA-N
XLogP1.73
TPSA126.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone
CID 174311405
S-[4-[(7S,10S)-4-ethylidene-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] tridecanethioate
CID 123981531
(4Z,7S,10S)-4-ethylidene-16-fluoro-10-[(E)-pent-1-enyl]-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone;(4Z,7S,10S)-4-ethylidene-16-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(19),15,17-triene-2,5,8,12-tetrone
CID 159999301
(5R,8S,11S)-5-methyl-8-propan-2-yl-11-(4-sulfanylbut-1-enyl)-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 123674907
(5R,8S)-5-methyl-8-propan-2-yl-11-[(E)-6-sulfanylhex-1-enyl]-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 89089435
(4S,7S)-4-propan-2-yl-7-[(E)-4-sulfanylbut-1-enyl]-6-oxa-3,10,16-triazabicyclo[10.3.1]hexadeca-1(15),12(16),13-triene-2,5,9-trione
CID 72943954
(6E)-6-ethylidene-3,12-di(propan-2-yl)-16-[(E)-4-sulfanylbut-1-enyl]-9-(sulfanylmethyl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 10302474
(4Z,7S,10S)-4-ethylidene-17-fluoro-7-propan-2-yl-10-[(E)-4-sulfanylbut-1-enyl]-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene-2,5,8,12-tetrone;S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-fluoro-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] octanethioate
CID 161271976
(5R,8S,11S)-5-methyl-11-[(E)-pent-1-enyl]-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-triene-6,9,13-trione
CID 58275943
S-[4-[(7S,10S)-2,5,8,12-tetraoxo-7-propan-2-ylspiro[9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-4,1'-cyclopropane]-10-yl]but-3-enyl] octanethioate
CID 123925703
S-[(E)-4-[(7S,10S)-4,4-dimethyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-dien-10-yl]but-3-enyl] 2-amino-3-methylbutanethioate;hydrochloride
CID 129277421
S-[(E)-4-[(4Z,7S,10S)-4-ethylidene-17-methylsulfanyl-2,5,8,12-tetraoxo-7-propan-2-yl-9-oxa-3,6,13,19-tetrazabicyclo[13.3.1]nonadeca-1(18),15(19),16-trien-10-yl]but-3-enyl] ethanethioate
CID 73387483

Frequently Asked Questions

What is the IUPAC name of (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The IUPAC name of (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone (CID 123716293) is (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone.
What is the SMILES notation for (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The canonical SMILES for (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone is CC=C1NC(=O)c2csc(n2)CNC(=O)C[C@@H](C=CCCS)OC(=O)[C@H](C(C)C)NC1=O.
What is the InChIKey of (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
The InChIKey is PWOYGNLEMBIIES-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H28N4O5S2/c1-4-14-19(27)25-18(12(2)3)21(29)30-13(7-5-6-8-31)9-16(26)22-10-17-23-15(11-32-17)20(28)24-14/h4-5,7,11-13,18,31H,6,8-10H2,1-3H3,(H,22,26)(H,24,28)(H,25,27)/t13-,18+/m1/s1.
What are the key properties of (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone?
(7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone has a molecular weight of 480.61 g/mol, XLogP of 1.73, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,10S)-4-ethylidene-7-propan-2-yl-10-(4-sulfanylbut-1-enyl)-9-oxa-16-thia-3,6,13,18-tetrazabicyclo[13.2.1]octadeca-1(17),15(18)-diene-2,5,8,12-tetrone is sourced from PubChem (CID 123716293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).