tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

C34H40N4O6 — CID 67755614

IUPACtert-butyl 5-[(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]c3cccc(C(=O)N4CCC[C@H]4C(=O)N4CC[C@H](C(=O)OCc5ccccc5)C4)c23)C1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)37-18-15-24-27(20-37)35-26-12-7-11-25(29(24)26)30(39)38-16-8-13-28(38)31(40)36-17-14-23(19-36)32(41)43-21-22-9-5-4-6-10-22/h4-7,9-12,23,28,35H,8,13-21H2,1-3H3/t23-,28-/m0/s1
InChIKeyIUQONGGJNBXOGX-FIPFOOKPSA-N
MW600.72 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate

tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (PubChem CID 67755614) has the molecular formula C34H40N4O6 and a molecular weight of 600.72 g/mol. Its IUPAC name is tert-butyl 5-[(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 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
PubChem CID67755614
Molecular FormulaC34H40N4O6
Molecular Weight600.72 g/mol
Exact Mass600.29
IUPAC Nametert-butyl 5-[(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]c3cccc(C(=O)N4CCC[C@H]4C(=O)N4CC[C@H](C(=O)OCc5ccccc5)C4)c23)C1
InChIInChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)37-18-15-24-27(20-37)35-26-12-7-11-25(29(24)26)30(39)38-16-8-13-28(38)31(40)36-17-14-23(19-36)32(41)43-21-22-9-5-4-6-10-22/h4-7,9-12,23,28,35H,8,13-21H2,1-3H3/t23-,28-/m0/s1
InChIKeyIUQONGGJNBXOGX-FIPFOOKPSA-N
XLogP4.66
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 ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(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 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate (CID 67755614) is tert-butyl 5-[(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 5-[(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 5-[(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]c3cccc(C(=O)N4CCC[C@H]4C(=O)N4CC[C@H](C(=O)OCc5ccccc5)C4)c23)C1.
What is the InChIKey of tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
The InChIKey is IUQONGGJNBXOGX-FIPFOOKPSA-N. The full InChI is InChI=1S/C34H40N4O6/c1-34(2,3)44-33(42)37-18-15-24-27(20-37)35-26-12-7-11-25(29(24)26)30(39)38-16-8-13-28(38)31(40)36-17-14-23(19-36)32(41)43-21-22-9-5-4-6-10-22/h4-7,9-12,23,28,35H,8,13-21H2,1-3H3/t23-,28-/m0/s1.
What are the key properties of tert-butyl 5-[(2S)-2-[(3S)-3-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate?
tert-butyl 5-[(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 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(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 67755614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).