(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

C27H34N8S — CID 98421778

IUPAC(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(c5nc6c7c8c(sc7ncn6n5)C[C@@H](C(C)(C)C)CC8)(C4)C2)C3)n1
InChIInChI=1S/C27H34N8S/c1-15-30-33-35(31-15)27-11-16-7-17(12-27)10-26(9-16,13-27)24-29-22-21-19-6-5-18(25(2,3)4)8-20(19)36-23(21)28-14-34(22)32-24/h14,16-18H,5-13H2,1-4H3/t16-,17-,18-,26?,27?/m0/s1
InChIKeySKMVDDZHIIBWNB-YUOXWBEBSA-N
MW502.69 g/mol
LogP5.03
Rot. Bonds2

About (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene

(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (PubChem CID 98421778) has the molecular formula C27H34N8S and a molecular weight of 502.69 g/mol. Its IUPAC name is (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.

Molecular Properties

Compound Name(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
PubChem CID98421778
Molecular FormulaC27H34N8S
Molecular Weight502.69 g/mol
Exact Mass502.26
IUPAC Name(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
SMILESCc1nnn(C23C[C@H]4C[C@@H](CC(c5nc6c7c8c(sc7ncn6n5)C[C@@H](C(C)(C)C)CC8)(C4)C2)C3)n1
InChIInChI=1S/C27H34N8S/c1-15-30-33-35(31-15)27-11-16-7-17(12-27)10-26(9-16,13-27)24-29-22-21-19-6-5-18(25(2,3)4)8-20(19)36-23(21)28-14-34(22)32-24/h14,16-18H,5-13H2,1-4H3/t16-,17-,18-,26?,27?/m0/s1
InChIKeySKMVDDZHIIBWNB-YUOXWBEBSA-N
XLogP5.03
TPSA86.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The IUPAC name of (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene (CID 98421778) is (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene.
What is the SMILES notation for (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The canonical SMILES for (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is Cc1nnn(C23C[C@H]4C[C@@H](CC(c5nc6c7c8c(sc7ncn6n5)C[C@@H](C(C)(C)C)CC8)(C4)C2)C3)n1.
What is the InChIKey of (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
The InChIKey is SKMVDDZHIIBWNB-YUOXWBEBSA-N. The full InChI is InChI=1S/C27H34N8S/c1-15-30-33-35(31-15)27-11-16-7-17(12-27)10-26(9-16,13-27)24-29-22-21-19-6-5-18(25(2,3)4)8-20(19)36-23(21)28-14-34(22)32-24/h14,16-18H,5-13H2,1-4H3/t16-,17-,18-,26?,27?/m0/s1.
What are the key properties of (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene?
(13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene has a molecular weight of 502.69 g/mol, XLogP of 5.03, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-tert-butyl-4-[(5S,7S)-3-(5-methyltetrazol-2-yl)-1-adamantyl]-10-thia-3,5,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene is sourced from PubChem (CID 98421778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).