(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

C25H40N4O6S — CID 70878527

IUPAC(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCCC/C=C/[C@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@@H]2CSC(C)C(NC2=O)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C25H40N4O6S/c1-7-8-9-10-16-11-18(30)27-19(13(2)3)23(32)26-17-12-36-15(6)21(29-22(17)31)24(33)28-20(14(4)5)25(34)35-16/h9-10,13-17,19-21H,7-8,11-12H2,1-6H3,(H,26,32)(H,27,30)(H,28,33)(H,29,31)/b10-9+/t15?,16-,17+,19+,20-,21?/m0/s1
InChIKeyARZLZHXHVMLJHV-CWIWSXNDSA-N
MW524.68 g/mol
LogP1.04
Rot. Bonds5

About (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone

(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (PubChem CID 70878527) has the molecular formula C25H40N4O6S and a molecular weight of 524.68 g/mol. Its IUPAC name is (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.

Molecular Properties

Compound Name(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
PubChem CID70878527
Molecular FormulaC25H40N4O6S
Molecular Weight524.68 g/mol
Exact Mass524.27
IUPAC Name(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
SMILESCCC/C=C/[C@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@@H]2CSC(C)C(NC2=O)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIInChI=1S/C25H40N4O6S/c1-7-8-9-10-16-11-18(30)27-19(13(2)3)23(32)26-17-12-36-15(6)21(29-22(17)31)24(33)28-20(14(4)5)25(34)35-16/h9-10,13-17,19-21H,7-8,11-12H2,1-6H3,(H,26,32)(H,27,30)(H,28,33)(H,29,31)/b10-9+/t15?,16-,17+,19+,20-,21?/m0/s1
InChIKeyARZLZHXHVMLJHV-CWIWSXNDSA-N
XLogP1.04
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.68
LogP ≤ 51.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone with MolForge

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Related Compounds

(1R,4R,8R,11S)-15-methyl-4,11-di(propan-2-yl)-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 58892986
(1S,3Z,8R)-3-ethylidene-15-methyl-11-propan-2-yl-8-[(E)-4-sulfanylbut-1-enyl]-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-6,10,13,18-tetrone
CID 143470330
2-amino-5-[[1-(carboxymethylamino)-3-[4-[15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyldisulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 91265533
(1S,4R,8R,11S)-15-methyl-8-[(E)-4-[[(E)-4-[(1S,4R,8R,11S)-15-methyl-3,6,10,13,18-pentaoxo-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecan-8-yl]but-3-enyl]disulfanyl]but-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 123199960
(1S,4R,8R,11S)-15-methyl-8-[(E)-4-methylsulfanylbut-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,12-diazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 123911324
(1S,4R,8S,11S)-8-iodo-15,19-dimethyl-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone
CID 89316160
(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
(6R,9R,12R,16S)-12-methyl-6-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 88927603
(3S,6E,9S,12R,16S)-6-ethylidene-16-[(Z)-4-methylsulfanylbut-1-enyl]-9-(methylsulfanylmethyl)-3,12-di(propan-2-yl)-1-oxa-4,7,10,13-tetrazacyclohexadecane-2,5,8,11,14-pentone
CID 131955085
(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
(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
4-(2-methylpropyl)-7,10-di(propan-2-yl)-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone
CID 162885647

Frequently Asked Questions

What is the IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The IUPAC name of (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone (CID 70878527) is (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone.
What is the SMILES notation for (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The canonical SMILES for (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is CCC/C=C/[C@H]1CC(=O)N[C@H](C(C)C)C(=O)N[C@@H]2CSC(C)C(NC2=O)C(=O)N[C@@H](C(C)C)C(=O)O1.
What is the InChIKey of (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
The InChIKey is ARZLZHXHVMLJHV-CWIWSXNDSA-N. The full InChI is InChI=1S/C25H40N4O6S/c1-7-8-9-10-16-11-18(30)27-19(13(2)3)23(32)26-17-12-36-15(6)21(29-22(17)31)24(33)28-20(14(4)5)25(34)35-16/h9-10,13-17,19-21H,7-8,11-12H2,1-6H3,(H,26,32)(H,27,30)(H,28,33)(H,29,31)/b10-9+/t15?,16-,17+,19+,20-,21?/m0/s1.
What are the key properties of (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone?
(1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone has a molecular weight of 524.68 g/mol, XLogP of 1.04, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,8R,11S)-15-methyl-8-[(E)-pent-1-enyl]-4,11-di(propan-2-yl)-9-oxa-16-thia-2,5,12,19-tetrazabicyclo[12.3.2]nonadecane-3,6,10,13,18-pentone is sourced from PubChem (CID 70878527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).