tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

C31H38N8O4 — CID 177044038

IUPACtert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC2CN(c3ncc4c(=O)c(C(=O)NCC5CCCN5C(=O)OC(C)(C)C)c5[nH]c6ccccc6n5c4n3)CC2C1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(42)38-11-7-8-20(38)12-32-28(41)24-25(40)21-13-33-29(37-16-18-14-36(4)15-19(18)17-37)35-26(21)39-23-10-6-5-9-22(23)34-27(24)39/h5-6,9-10,13,18-20,34H,7-8,11-12,14-17H2,1-4H3,(H,32,41)
InChIKeyXIDRRFPGXWLDCF-UHFFFAOYSA-N
MW586.70 g/mol
LogP2.85
Rot. Bonds4

About tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 177044038) has the molecular formula C31H38N8O4 and a molecular weight of 586.70 g/mol. Its IUPAC name is tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID177044038
Molecular FormulaC31H38N8O4
Molecular Weight586.70 g/mol
Exact Mass586.30
IUPAC Nametert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN1CC2CN(c3ncc4c(=O)c(C(=O)NCC5CCCN5C(=O)OC(C)(C)C)c5[nH]c6ccccc6n5c4n3)CC2C1
InChIInChI=1S/C31H38N8O4/c1-31(2,3)43-30(42)38-11-7-8-20(38)12-32-28(41)24-25(40)21-13-33-29(37-16-18-14-36(4)15-19(18)17-37)35-26(21)39-23-10-6-5-9-22(23)34-27(24)39/h5-6,9-10,13,18-20,34H,7-8,11-12,14-17H2,1-4H3,(H,32,41)
InChIKeyXIDRRFPGXWLDCF-UHFFFAOYSA-N
XLogP2.85
TPSA128.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-(4-methylpiperazin-1-yl)-8-oxo-N-piperidin-4-yl-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 177044029
tert-butyl 2-(1H-benzimidazol-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71631416
tert-butyl (2S)-2-[[3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)isoquinolin-1-yl]oxymethyl]pyrrolidine-1-carboxylate
CID 136596918
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
tert-butyl (2S)-2-[[2-(chloromethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 97172663
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl (2S)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177764
tert-butyl (2R)-2-[(3-ethoxyquinoxalin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97177765
tert-butyl 2-[[(2-fluorobenzoyl)amino]methyl]piperidine-1-carboxylate
CID 86848385
tert-butyl 2-[[[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]amino]methyl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate (CID 177044038) is tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is CN1CC2CN(c3ncc4c(=O)c(C(=O)NCC5CCCN5C(=O)OC(C)(C)C)c5[nH]c6ccccc6n5c4n3)CC2C1.
What is the InChIKey of tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is XIDRRFPGXWLDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4/c1-31(2,3)43-30(42)38-11-7-8-20(38)12-32-28(41)24-25(40)21-13-33-29(37-16-18-14-36(4)15-19(18)17-37)35-26(21)39-23-10-6-5-9-22(23)34-27(24)39/h5-6,9-10,13,18-20,34H,7-8,11-12,14-17H2,1-4H3,(H,32,41).
What are the key properties of tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 586.70 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[4-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-8-oxo-1,3,5,11-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carbonyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177044038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).