tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

C34H55N5O5 — CID 178055857

IUPACtert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN1CCC[C@H]1c1cc2cnc(NC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C34H55N5O5/c1-33(2,3)43-31(41)35-20-16-14-12-10-8-9-11-13-15-19-30(40)37-29-23-27-25(24-36-29)22-28(26-18-17-21-38(26)7)39(27)32(42)44-34(4,5)6/h22-24,26H,8-21H2,1-7H3,(H,35,41)(H,36,37,40)/t26-/m0/s1
InChIKeyMZECAGPFVLODBD-SANMLTNESA-N
MW613.84 g/mol
LogP7.95
Rot. Bonds14

About tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate

tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (PubChem CID 178055857) has the molecular formula C34H55N5O5 and a molecular weight of 613.84 g/mol. Its IUPAC name is tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
PubChem CID178055857
Molecular FormulaC34H55N5O5
Molecular Weight613.84 g/mol
Exact Mass613.42
IUPAC Nametert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
SMILESCN1CCC[C@H]1c1cc2cnc(NC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)cc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C34H55N5O5/c1-33(2,3)43-31(41)35-20-16-14-12-10-8-9-11-13-15-19-30(40)37-29-23-27-25(24-36-29)22-28(26-18-17-21-38(26)7)39(27)32(42)44-34(4,5)6/h22-24,26H,8-21H2,1-7H3,(H,35,41)(H,36,37,40)/t26-/m0/s1
InChIKeyMZECAGPFVLODBD-SANMLTNESA-N
XLogP7.95
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 57.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]heptanamide
CID 139915367
tert-butyl N-[5-[6-(cyclopentylamino)-3-pyridinyl]-5-oxopentyl]carbamate
CID 102540471
tert-butyl N-[2-[2-(5-methylpyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
CID 144936831
tert-butyl N-[2-[2-[[5-(1-methylpyrrolidin-2-yl)-3-pyridinyl]oxy]ethylamino]-2-oxoethyl]carbamate
CID 123619076
tert-butyl N-[2-[2-(5-iodopyrimidin-2-yl)pyrrolidin-1-yl]ethyl]carbamate
CID 118429390
tert-butyl N-[4-[(2S)-2-carbamoylpyrrolidin-1-yl]butyl]carbamate
CID 54459116
tert-butyl N-[5-[4-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]piperazin-1-yl]pentyl]carbamate
CID 68676140
2-methyl-N-[2-[(2R)-1-methylpiperidin-2-yl]-1-(2-trimethylsilylethoxymethyl)pyrrolo[3,2-c]pyridin-6-yl]-1-oxoisoquinoline-6-carboxamide
CID 171474775
prop-2-enyl (2R)-2-[3-[[9-[(2-methylpropan-2-yl)oxycarbonylamino]nonanoylamino]methyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 134353532
tert-butyl N-[4-[(2-methylpyrimidin-4-yl)amino]butyl]carbamate
CID 143029344
tert-butyl N-[3-oxo-3-(pyrazin-2-ylamino)propyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate (CID 178055857) is tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is CN1CCC[C@H]1c1cc2cnc(NC(=O)CCCCCCCCCCCNC(=O)OC(C)(C)C)cc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
The InChIKey is MZECAGPFVLODBD-SANMLTNESA-N. The full InChI is InChI=1S/C34H55N5O5/c1-33(2,3)43-31(41)35-20-16-14-12-10-8-9-11-13-15-19-30(40)37-29-23-27-25(24-36-29)22-28(26-18-17-21-38(26)7)39(27)32(42)44-34(4,5)6/h22-24,26H,8-21H2,1-7H3,(H,35,41)(H,36,37,40)/t26-/m0/s1.
What are the key properties of tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate?
tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate has a molecular weight of 613.84 g/mol, XLogP of 7.95, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecanoylamino]-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolo[3,2-c]pyridine-1-carboxylate is sourced from PubChem (CID 178055857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).