4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid

C23H31N3O7 — CID 140785222

IUPAC4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCNC(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C23H31N3O7/c1-23(2,3)33-22(31)25-17(13-15-14-26(4)18-8-6-5-7-16(15)18)21(30)32-12-11-24-19(27)9-10-20(28)29/h5-8,14,17H,9-13H2,1-4H3,(H,24,27)(H,25,31)(H,28,29)/t17-/m1/s1
InChIKeyQIWJNYKPMQLTNB-QGZVFWFLSA-N
MW461.52 g/mol
LogP2.14
Rot. Bonds10

About 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid

4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid (PubChem CID 140785222) has the molecular formula C23H31N3O7 and a molecular weight of 461.52 g/mol. Its IUPAC name is 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
PubChem CID140785222
Molecular FormulaC23H31N3O7
Molecular Weight461.52 g/mol
Exact Mass461.22
IUPAC Name4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid
SMILESCn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCNC(=O)CCC(=O)O)c2ccccc21
InChIInChI=1S/C23H31N3O7/c1-23(2,3)33-22(31)25-17(13-15-14-26(4)18-8-6-5-7-16(15)18)21(30)32-12-11-24-19(27)9-10-20(28)29/h5-8,14,17H,9-13H2,1-4H3,(H,24,27)(H,25,31)(H,28,29)/t17-/m1/s1
InChIKeyQIWJNYKPMQLTNB-QGZVFWFLSA-N
XLogP2.14
TPSA135.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.52
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(1-methylindol-3-yl)-2-[[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 166669213
benzyl (2R)-3-(1-methylindol-3-yl)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]propanoate
CID 131718329
(2R)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid
CID 126483043
methyl 3-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-3-phenylmethoxypropyl]indole-1-carboxylate
CID 10813513
methyl (2S)-3-(1-benzoylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10598315
tert-butyl N-[3-(1-methylindol-3-yl)-1-(4-methylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]carbamate
CID 121240217
tert-butyl 3-[3-(2-hydroxyethylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]indole-1-carboxylate
CID 167524860
benzyl (2S)-3-[1-(3-methylbutyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 69247683
tert-butyl N-[3-(1-methylindol-3-yl)-1-oxo-1-(3,4,5-trimethoxyanilino)propan-2-yl]carbamate
CID 135637960
(2R)-2-(ethoxycarbonylamino)-3-(1-methylindol-3-yl)propanoic acid
CID 126483278
benzyl (2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoylamino]-3-[1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]indol-3-yl]propanoate
CID 71567175
tert-butyl 3-[1-(3-formamidopropyl)indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 178134933

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid (CID 140785222) is 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid is Cn1cc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)OCCNC(=O)CCC(=O)O)c2ccccc21.
What is the InChIKey of 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid?
The InChIKey is QIWJNYKPMQLTNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H31N3O7/c1-23(2,3)33-22(31)25-17(13-15-14-26(4)18-8-6-5-7-16(15)18)21(30)32-12-11-24-19(27)9-10-20(28)29/h5-8,14,17H,9-13H2,1-4H3,(H,24,27)(H,25,31)(H,28,29)/t17-/m1/s1.
What are the key properties of 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid?
4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid has a molecular weight of 461.52 g/mol, XLogP of 2.14, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2R)-3-(1-methylindol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxyethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 140785222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).