tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H40N4O6 — CID 67755609

IUPACtert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)38-19-16-25-24-12-7-8-13-26(24)35-28(25)29(38)31(40)37-17-9-14-27(37)30(39)36-18-15-23(20-36)32(41)43-21-22-10-5-4-6-11-22/h4-8,10-13,23,27,29,35H,9,14-21H2,1-3H3/t23-,27-,29?/m0/s1
InChIKeyCBRJDCFBIDXDAV-JFCBHCIBSA-N
MW600.72 g/mol
LogP4.59
Rot. Bonds5

About tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67755609) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67755609
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)38-19-16-25-24-12-7-8-13-26(24)35-28(25)29(38)31(40)37-17-9-14-27(37)30(39)36-18-15-23(20-36)32(41)43-21-22-10-5-4-6-11-22/h4-8,10-13,23,27,29,35H,9,14-21H2,1-3H3/t23-,27-,29?/m0/s1
InChIKeyCBRJDCFBIDXDAV-JFCBHCIBSA-N
XLogP4.59
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.72
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67755609) is tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c([nH]c3ccccc23)C1C(=O)N1CCC[C@H]1C(=O)N1CC[C@H](C(=O)OCc2ccccc2)C1.
What is the InChIKey of tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is CBRJDCFBIDXDAV-JFCBHCIBSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)38-19-16-25-24-12-7-8-13-26(24)35-28(25)29(38)31(40)37-17-9-14-27(37)30(39)36-18-15-23(20-36)32(41)43-21-22-10-5-4-6-11-22/h4-8,10-13,23,27,29,35H,9,14-21H2,1-3H3/t23-,27-,29?/m0/s1.
What are the key properties of tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate has a molecular weight of 600.72 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate is sourced from PubChem (CID 67755609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).