tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C28H38FN3O3 — CID 58446149

IUPACtert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](c3c[nH]c4cc(F)ccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C28H38FN3O3/c1-28(2,3)35-27(34)31-24(17-7-5-4-6-8-17)26(33)32-14-13-18-9-11-21(25(18)32)22-16-30-23-15-19(29)10-12-20(22)23/h10,12,15-18,21,24-25,30H,4-9,11,13-14H2,1-3H3,(H,31,34)/t18-,21-,24+,25+/m1/s1
InChIKeyGNRQZTDGMKFNMQ-YNGFEMSNSA-N
MW483.63 g/mol
LogP5.88
Rot. Bonds4

About tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58446149) has the molecular formula C28H38FN3O3 and a molecular weight of 483.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
PubChem CID58446149
Molecular FormulaC28H38FN3O3
Molecular Weight483.63 g/mol
Exact Mass483.29
IUPAC Nametert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](c3c[nH]c4cc(F)ccc34)[C@H]21)C1CCCCC1
InChIInChI=1S/C28H38FN3O3/c1-28(2,3)35-27(34)31-24(17-7-5-4-6-8-17)26(33)32-14-13-18-9-11-21(25(18)32)22-16-30-23-15-19(29)10-12-20(22)23/h10,12,15-18,21,24-25,30H,4-9,11,13-14H2,1-3H3,(H,31,34)/t18-,21-,24+,25+/m1/s1
InChIKeyGNRQZTDGMKFNMQ-YNGFEMSNSA-N
XLogP5.88
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58446149) is tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](c3c[nH]c4cc(F)ccc34)[C@H]21)C1CCCCC1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
The InChIKey is GNRQZTDGMKFNMQ-YNGFEMSNSA-N. The full InChI is InChI=1S/C28H38FN3O3/c1-28(2,3)35-27(34)31-24(17-7-5-4-6-8-17)26(33)32-14-13-18-9-11-21(25(18)32)22-16-30-23-15-19(29)10-12-20(22)23/h10,12,15-18,21,24-25,30H,4-9,11,13-14H2,1-3H3,(H,31,34)/t18-,21-,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 483.63 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(3aR,6R,6aS)-6-(6-fluoro-1H-indol-3-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58446149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).