tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

C37H50N4O5SSi — CID 142413217

IUPACtert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCC(C)[Si](OCCc1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1)(C(C)C)C(C)C
InChIInChI=1S/C37H50N4O5SSi/c1-24(2)48(25(3)4,26(5)6)45-20-19-27-22-39-33(23-38-27)35-21-31-29-15-17-32(40-36(42)46-37(7,8)9)30(29)16-18-34(31)41(35)47(43,44)28-13-11-10-12-14-28/h10-14,16,18,21-26,32H,15,17,19-20H2,1-9H3,(H,40,42)/t32-/m1/s1
InChIKeyUICVJHQDZBLQJU-JGCGQSQUSA-N
MW690.98 g/mol
LogP8.58
Rot. Bonds11

About tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate

tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (PubChem CID 142413217) has the molecular formula C37H50N4O5SSi and a molecular weight of 690.98 g/mol. Its IUPAC name is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
PubChem CID142413217
Molecular FormulaC37H50N4O5SSi
Molecular Weight690.98 g/mol
Exact Mass690.33
IUPAC Nametert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate
SMILESCC(C)[Si](OCCc1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1)(C(C)C)C(C)C
InChIInChI=1S/C37H50N4O5SSi/c1-24(2)48(25(3)4,26(5)6)45-20-19-27-22-39-33(23-38-27)35-21-31-29-15-17-32(40-36(42)46-37(7,8)9)30(29)16-18-34(31)41(35)47(43,44)28-13-11-10-12-14-28/h10-14,16,18,21-26,32H,15,17,19-20H2,1-9H3,(H,40,42)/t32-/m1/s1
InChIKeyUICVJHQDZBLQJU-JGCGQSQUSA-N
XLogP8.58
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.98
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The IUPAC name of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate (CID 142413217) is tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The canonical SMILES for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is CC(C)[Si](OCCc1cnc(-c2cc3c4c(ccc3n2S(=O)(=O)c2ccccc2)[C@H](NC(=O)OC(C)(C)C)CC4)cn1)(C(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
The InChIKey is UICVJHQDZBLQJU-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H50N4O5SSi/c1-24(2)48(25(3)4,26(5)6)45-20-19-27-22-39-33(23-38-27)35-21-31-29-15-17-32(40-36(42)46-37(7,8)9)30(29)16-18-34(31)41(35)47(43,44)28-13-11-10-12-14-28/h10-14,16,18,21-26,32H,15,17,19-20H2,1-9H3,(H,40,42)/t32-/m1/s1.
What are the key properties of tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate?
tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate has a molecular weight of 690.98 g/mol, XLogP of 8.58, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(6R)-3-(benzenesulfonyl)-2-[5-[2-tri(propan-2-yl)silyloxyethyl]pyrazin-2-yl]-7,8-dihydro-6H-cyclopenta[e]indol-6-yl]carbamate is sourced from PubChem (CID 142413217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).