tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate

C35H61N7O9S2 — CID 171850312

IUPACtert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(N)CCCCNC(=O)CCOCCOCCOCCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C35H61N7O9S2/c1-35(2,3)51-33(46)27(12-11-25(43)23-39-37)40-32(45)26(36)9-6-7-14-38-30(44)13-15-48-16-17-49-18-19-50-20-22-52-21-8-4-5-10-29-31-28(24-53-29)41-34(47)42-31/h23,26-29,31H,4-22,24,36H2,1-3H3,(H,38,44)(H,40,45)(H2,41,42,47)/t26?,27-,28-,29-,31-/m0/s1
InChIKeyHXUAWDDFBATQHS-BVLRNQITSA-N
MW788.05 g/mol
LogP1.98
Rot. Bonds30

About tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate

tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate (PubChem CID 171850312) has the molecular formula C35H61N7O9S2 and a molecular weight of 788.05 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate
PubChem CID171850312
Molecular FormulaC35H61N7O9S2
Molecular Weight788.05 g/mol
Exact Mass787.40
IUPAC Nametert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate
SMILESCC(C)(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(N)CCCCNC(=O)CCOCCOCCOCCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIInChI=1S/C35H61N7O9S2/c1-35(2,3)51-33(46)27(12-11-25(43)23-39-37)40-32(45)26(36)9-6-7-14-38-30(44)13-15-48-16-17-49-18-19-50-20-22-52-21-8-4-5-10-29-31-28(24-53-29)41-34(47)42-31/h23,26-29,31H,4-22,24,36H2,1-3H3,(H,38,44)(H,40,45)(H2,41,42,47)/t26?,27-,28-,29-,31-/m0/s1
InChIKeyHXUAWDDFBATQHS-BVLRNQITSA-N
XLogP1.98
TPSA232.81 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.05
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate?
The IUPAC name of tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate (CID 171850312) is tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate?
The canonical SMILES for tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate is CC(C)(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)C(N)CCCCNC(=O)CCOCCOCCOCCSCCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.
What is the InChIKey of tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate?
The InChIKey is HXUAWDDFBATQHS-BVLRNQITSA-N. The full InChI is InChI=1S/C35H61N7O9S2/c1-35(2,3)51-33(46)27(12-11-25(43)23-39-37)40-32(45)26(36)9-6-7-14-38-30(44)13-15-48-16-17-49-18-19-50-20-22-52-21-8-4-5-10-29-31-28(24-53-29)41-34(47)42-31/h23,26-29,31H,4-22,24,36H2,1-3H3,(H,38,44)(H,40,45)(H2,41,42,47)/t26?,27-,28-,29-,31-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate?
tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate has a molecular weight of 788.05 g/mol, XLogP of 1.98, 30 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-[3-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentylsulfanyl]ethoxy]ethoxy]ethoxy]propanoylamino]-2-aminohexanoyl]amino]-6-diazo-5-oxohexanoate is sourced from PubChem (CID 171850312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).