tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

C35H47N7O6 — CID 67474242

IUPACtert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)NCC3CCCN3C(=O)OC(C)(C)C)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C35H47N7O6/c1-5-45-33-40-31-37-22-24-12-15-27(16-13-24)46-19-8-6-7-9-20-47-29-21-25(38-32(39-31)41-33)14-17-28(29)30(43)36-23-26-11-10-18-42(26)34(44)48-35(2,3)4/h12-17,21,26H,5-11,18-20,22-23H2,1-4H3,(H,36,43)(H2,37,38,39,40,41)
InChIKeyIDTDPJOXQRYSDU-UHFFFAOYSA-N
MW661.80 g/mol
LogP6.09
Rot. Bonds5

About tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 67474242) has the molecular formula C35H47N7O6 and a molecular weight of 661.80 g/mol. Its IUPAC name is tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID67474242
Molecular FormulaC35H47N7O6
Molecular Weight661.80 g/mol
Exact Mass661.36
IUPAC Nametert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCOc1nc2nc(n1)Nc1ccc(C(=O)NCC3CCCN3C(=O)OC(C)(C)C)c(c1)OCCCCCCOc1ccc(cc1)CN2
InChIInChI=1S/C35H47N7O6/c1-5-45-33-40-31-37-22-24-12-15-27(16-13-24)46-19-8-6-7-9-20-47-29-21-25(38-32(39-31)41-33)14-17-28(29)30(43)36-23-26-11-10-18-42(26)34(44)48-35(2,3)4/h12-17,21,26H,5-11,18-20,22-23H2,1-4H3,(H,36,43)(H2,37,38,39,40,41)
InChIKeyIDTDPJOXQRYSDU-UHFFFAOYSA-N
XLogP6.09
TPSA149.06 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.80
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

2-[(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaene-13-carbonyl)amino]acetic acid
CID 67474230
methyl 3-[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]propanoate
CID 67474238
2,7-diazaspiro[4.4]nonan-2-yl-(6-ethoxy-15,24-dioxa-3,5,7,9,31-pentazatetracyclo[23.2.2.14,8.110,14]hentriaconta-1(28),4(31),5,7,10(30),11,13,25(29),26-nonaen-13-yl)methanone
CID 67474232
tert-butyl 25-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylcarbamoyl]-5-(2,2,2-trifluoroethoxy)-15,23-dioxa-2,4,6,8,19,30-hexazatetracyclo[22.3.1.13,7.110,14]triaconta-1(28),3,5,7(30),10(29),11,13,24,26-nonaene-19-carboxylate
CID 54674273
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[[(3-fluorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 123815493
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2S)-2-[(pyrazine-2-carbonylamino)methyl]piperidine-1-carboxylate
CID 95376646
tert-butyl 2-[(cyclooctylamino)methyl]pyrrolidine-1-carboxylate
CID 106636324
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172674
tert-butyl (2R)-2-[(thiophene-2-carbonylamino)methyl]pyrrolidine-1-carboxylate
CID 97172673

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate (CID 67474242) is tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is CCOc1nc2nc(n1)Nc1ccc(C(=O)NCC3CCCN3C(=O)OC(C)(C)C)c(c1)OCCCCCCOc1ccc(cc1)CN2.
What is the InChIKey of tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is IDTDPJOXQRYSDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47N7O6/c1-5-45-33-40-31-37-22-24-12-15-27(16-13-24)46-19-8-6-7-9-20-47-29-21-25(38-32(39-31)41-33)14-17-28(29)30(43)36-23-26-11-10-18-42(26)34(44)48-35(2,3)4/h12-17,21,26H,5-11,18-20,22-23H2,1-4H3,(H,36,43)(H2,37,38,39,40,41).
What are the key properties of tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 661.80 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(6-ethoxy-15,22-dioxa-3,5,7,9,29-pentazatetracyclo[21.2.2.14,8.110,14]nonacosa-1(26),4(29),5,7,10(28),11,13,23(27),24-nonaene-13-carbonyl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 67474242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).