tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate

C34H45N3O3 — CID 91446770

IUPACtert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate
SMILESCC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2C[C@H]1N(C)[C@@]1(C(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C34H45N3O3/c1-23-28(36(5)34(19-20-35-22-34)32(38)40-33(2,3)4)21-37-27-17-11-9-15-25(27)30(24-13-7-6-8-14-24)31(37)26-16-10-12-18-29(26)39-23/h9-12,15-18,23-24,28,35H,6-8,13-14,19-22H2,1-5H3/t23?,28-,34+/m1/s1
InChIKeyFZXVDXOCSMVDJU-NCJWETMJSA-N
MW543.75 g/mol
LogP6.51
Rot. Bonds4

About tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate

tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate (PubChem CID 91446770) has the molecular formula C34H45N3O3 and a molecular weight of 543.75 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate
PubChem CID91446770
Molecular FormulaC34H45N3O3
Molecular Weight543.75 g/mol
Exact Mass543.35
IUPAC Nametert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate
SMILESCC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2C[C@H]1N(C)[C@@]1(C(=O)OC(C)(C)C)CCNC1
InChIInChI=1S/C34H45N3O3/c1-23-28(36(5)34(19-20-35-22-34)32(38)40-33(2,3)4)21-37-27-17-11-9-15-25(27)30(24-13-7-6-8-14-24)31(37)26-16-10-12-18-29(26)39-23/h9-12,15-18,23-24,28,35H,6-8,13-14,19-22H2,1-5H3/t23?,28-,34+/m1/s1
InChIKeyFZXVDXOCSMVDJU-NCJWETMJSA-N
XLogP6.51
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.75
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl N-[4-[3-(19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl)propyl]piperazin-1-yl]sulfonyl-N-methylcarbamate
CID 91592150
methyl 13-cyclohexyl-6-formyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxylate
CID 86640307
methyl (10R)-19-cyclohexyl-10-[methyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674302
carbon dioxide;[13-cyclohexyl-6-(dimethylcarbamoyl)-6,7-dihydroindolo[1,2-d][1,4]benzoxazepin-10-yl] formate;13-cyclohexyl-N,N,10-trimethyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-6-carboxamide
CID 159341054
methyl 1-[(13-cyclohexyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carbonyl)-methylamino]cyclopentane-1-carboxylate
CID 58765183
methyl (10R)-19-cyclohexyl-10-[methyl-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidin-1-yl]ethyl]amino]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343719
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
methyl (10S)-19-cyclohexyl-10-hydroxy-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 66674899
methyl 19-cyclohexyl-10-[2-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]ethyl]-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 67343754
methyl (10R)-10-amino-19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 50994751
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
tert-butyl 2-[[3-cyclohexyl-2-(2-ethenylphenyl)indol-1-yl]methyl]prop-2-enoate
CID 141138355

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate (CID 91446770) is tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate is CC1Oc2ccccc2-c2c(C3CCCCC3)c3ccccc3n2C[C@H]1N(C)[C@@]1(C(=O)OC(C)(C)C)CCNC1.
What is the InChIKey of tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate?
The InChIKey is FZXVDXOCSMVDJU-NCJWETMJSA-N. The full InChI is InChI=1S/C34H45N3O3/c1-23-28(36(5)34(19-20-35-22-34)32(38)40-33(2,3)4)21-37-27-17-11-9-15-25(27)30(24-13-7-6-8-14-24)31(37)26-16-10-12-18-29(26)39-23/h9-12,15-18,23-24,28,35H,6-8,13-14,19-22H2,1-5H3/t23?,28-,34+/m1/s1.
What are the key properties of tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate?
tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate has a molecular weight of 543.75 g/mol, XLogP of 6.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[(10R)-19-cyclohexyl-9-methyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-yl]-methylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 91446770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).