methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate

C24H27N3O6 — CID 10527668

IUPACmethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccc2cccnc21)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27N3O6/c1-24(2,3)33-23(30)27(22(29)32-16-17-9-6-5-7-10-17)19(21(28)31-4)15-26-14-12-18-11-8-13-25-20(18)26/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyTXBVROXMVDQKDB-IBGZPJMESA-N
MW453.50 g/mol
LogP4.15
Rot. Bonds6

About methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate

methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate (PubChem CID 10527668) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate
PubChem CID10527668
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Namemethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate
SMILESCOC(=O)[C@H](Cn1ccc2cccnc21)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C24H27N3O6/c1-24(2,3)33-23(30)27(22(29)32-16-17-9-6-5-7-10-17)19(21(28)31-4)15-26-14-12-18-11-8-13-25-20(18)26/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1
InChIKeyTXBVROXMVDQKDB-IBGZPJMESA-N
XLogP4.15
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]oxy-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoate
CID 134837645
(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 118678929
methyl (E,2S,6R)-6-carbamoyloxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]hept-4-enoate
CID 56946438
2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-phenylmethoxybutanoic acid
CID 11101928
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-5-oxopentanoate
CID 10788315
benzyl N-[(2S)-6-amino-1-(methylamino)-1-oxohexan-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 57130823
(4R)-4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 141142502
benzyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(1S)-1-phenylprop-2-enyl]carbamate
CID 101429847
benzyl (2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-oxopentanoate
CID 58890811
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-phenylmethoxycarbonylamino]-4-phenylbutanoate
CID 171550580
benzyl 3-[(1S)-2-methoxy-1-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 51030345
(2R)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]propanoic acid
CID 175093928

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate?
The IUPAC name of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate (CID 10527668) is methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate?
The canonical SMILES for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate is COC(=O)[C@H](Cn1ccc2cccnc21)N(C(=O)OCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate?
The InChIKey is TXBVROXMVDQKDB-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O6/c1-24(2,3)33-23(30)27(22(29)32-16-17-9-6-5-7-10-17)19(21(28)31-4)15-26-14-12-18-11-8-13-25-20(18)26/h5-14,19H,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate?
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate has a molecular weight of 453.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonyl-phenylmethoxycarbonylamino]-3-pyrrolo[2,3-b]pyridin-1-ylpropanoate is sourced from PubChem (CID 10527668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).