S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate

C27H44N4O6S2 — CID 71453199

IUPACS-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate
SMILESCC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
InChIKeyFISBIMNWLAHVKP-FDFHNCONSA-N
MW584.81 g/mol
LogP2.54
Rot. Bonds12

About S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate

S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate (PubChem CID 71453199) has the molecular formula C27H44N4O6S2 and a molecular weight of 584.81 g/mol. Its IUPAC name is S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate.

Molecular Properties

Compound NameS-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate
PubChem CID71453199
Molecular FormulaC27H44N4O6S2
Molecular Weight584.81 g/mol
Exact Mass584.27
IUPAC NameS-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate
SMILESCC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O
InChIInChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1
InChIKeyFISBIMNWLAHVKP-FDFHNCONSA-N
XLogP2.54
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.81
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate?
The IUPAC name of S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate (CID 71453199) is S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate.
What is the SMILES notation for S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate?
The canonical SMILES for S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate is CC(=O)SCCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCCSC(C)=O)NC(=O)C(C)(C)NC1=O.
What is the InChIKey of S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate?
The InChIKey is FISBIMNWLAHVKP-FDFHNCONSA-N. The full InChI is InChI=1S/C27H44N4O6S2/c1-18(32)38-16-9-5-7-12-20-23(34)30-27(3,4)26(37)29-21(13-8-6-10-17-39-19(2)33)25(36)31-15-11-14-22(31)24(35)28-20/h20-22H,5-17H2,1-4H3,(H,28,35)(H,29,37)(H,30,34)/t20-,21-,22+/m0/s1.
What are the key properties of S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate?
S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate has a molecular weight of 584.81 g/mol, XLogP of 2.54, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for S-[5-[(3S,9S,12R)-3-(5-acetylsulfanylpentyl)-6,6-dimethyl-2,5,8,11-tetraoxo-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-9-yl]pentyl] ethanethioate is sourced from PubChem (CID 71453199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).