methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C27H31N3O5 — CID 174555677

IUPACmethyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-22(13-19-15-28-21-12-8-7-11-20(19)21)24(31)30-16-18-10-6-5-9-17(18)14-23(30)25(32)34-4/h5-12,15,22-23,28H,13-14,16H2,1-4H3,(H,29,33)/t22?,23-/m0/s1
InChIKeyZSCJVVTXJJVQAC-WCSIJFPASA-N
MW477.56 g/mol
LogP3.73
Rot. Bonds5

About methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 174555677) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
PubChem CID174555677
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Namemethyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-22(13-19-15-28-21-12-8-7-11-20(19)21)24(31)30-16-18-10-6-5-9-17(18)14-23(30)25(32)34-4/h5-12,15,22-23,28H,13-14,16H2,1-4H3,(H,29,33)/t22?,23-/m0/s1
InChIKeyZSCJVVTXJJVQAC-WCSIJFPASA-N
XLogP3.73
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3S)-2-[(2S)-3-(1H-imidazol-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 141265028
methyl 2-[2-(1H-indol-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 24967585
3-(1H-indol-3-yl)-2-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 4912149
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)propan-1-one;tert-butyl N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 159516265
methyl (3S)-2-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 10552808
(3S)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 174555674
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
benzyl (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10318477
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The IUPAC name of methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 174555677) is methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.
What is the SMILES notation for methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The canonical SMILES for methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is COC(=O)[C@@H]1Cc2ccccc2CN1C(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
The InChIKey is ZSCJVVTXJJVQAC-WCSIJFPASA-N. The full InChI is InChI=1S/C27H31N3O5/c1-27(2,3)35-26(33)29-22(13-19-15-28-21-12-8-7-11-20(19)21)24(31)30-16-18-10-6-5-9-17(18)14-23(30)25(32)34-4/h5-12,15,22-23,28H,13-14,16H2,1-4H3,(H,29,33)/t22?,23-/m0/s1.
What are the key properties of methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?
methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 477.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 174555677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).