methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

C23H27N5O5S — CID 14283952

IUPACmethyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
SMILESCOC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(N)CCCN
InChIInChI=1S/C23H27N5O5S/c1-33-23(30)18(26-22(29)17(25)8-6-12-24)13-15-14-27(19-9-3-2-7-16(15)19)34-21-11-5-4-10-20(21)28(31)32/h2-5,7,9-11,14,17-18H,6,8,12-13,24-25H2,1H3,(H,26,29)
InChIKeyIUECJFZUHONGHL-UHFFFAOYSA-N
MW485.57 g/mol
LogP2.37
Rot. Bonds11

About methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate

methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate (PubChem CID 14283952) has the molecular formula C23H27N5O5S and a molecular weight of 485.57 g/mol. Its IUPAC name is methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
PubChem CID14283952
Molecular FormulaC23H27N5O5S
Molecular Weight485.57 g/mol
Exact Mass485.17
IUPAC Namemethyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
SMILESCOC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(N)CCCN
InChIInChI=1S/C23H27N5O5S/c1-33-23(30)18(26-22(29)17(25)8-6-12-24)13-15-14-27(19-9-3-2-7-16(15)19)34-21-11-5-4-10-20(21)28(31)32/h2-5,7,9-11,14,17-18H,6,8,12-13,24-25H2,1H3,(H,26,29)
InChIKeyIUECJFZUHONGHL-UHFFFAOYSA-N
XLogP2.37
TPSA155.51 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate
CID 14283925
(2R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;sulfuric acid
CID 164615812
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2S)-2-[[(2S)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
CID 21126268
ethyl (2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-(1-methylindol-3-yl)propanoate
CID 126483129
methyl (2S)-2-amino-3-(2-nitrophenyl)propanoate;hydrochloride
CID 67675952
methyl (2S)-2-[[(2R)-2-amino-5-[[amino(nitramido)methylidene]amino]pentanoyl]amino]-3-phenylpropanoate
CID 10523811
methyl (2S)-2-[[(2R)-2-amino-4-phenylbutanoyl]amino]-3-phenylpropanoate
CID 10807081
methyl (2S)-2-[[(2R)-2-amino-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 131733471
methyl 2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoate
CID 61259254
methyl (2S)-6-amino-2-[[(2S)-2-[[2-(ethylcarbamoylsulfanyl)acetyl]amino]-3-[2-(2-nitrophenyl)sulfanyl-1H-indol-3-yl]propanoyl]amino]hexanoate
CID 10372007
(2R)-2-[[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]amino]-3-(1-methylindol-3-yl)propanoic acid;hydrochloride
CID 126483105
methyl (2S)-2-[[(2E)-2-(2-nitrophenyl)sulfanyliminoacetyl]amino]-3-phenylpropanoate
CID 177420920

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?
The IUPAC name of methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate (CID 14283952) is methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate.
What is the SMILES notation for methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?
The canonical SMILES for methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate is COC(=O)C(Cc1cn(Sc2ccccc2[N+](=O)[O-])c2ccccc12)NC(=O)C(N)CCCN.
What is the InChIKey of methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?
The InChIKey is IUECJFZUHONGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O5S/c1-33-23(30)18(26-22(29)17(25)8-6-12-24)13-15-14-27(19-9-3-2-7-16(15)19)34-21-11-5-4-10-20(21)28(31)32/h2-5,7,9-11,14,17-18H,6,8,12-13,24-25H2,1H3,(H,26,29).
What are the key properties of methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate?
methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate has a molecular weight of 485.57 g/mol, XLogP of 2.37, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-diaminopentanoylamino)-3-[1-(2-nitrophenyl)sulfanylindol-3-yl]propanoate is sourced from PubChem (CID 14283952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).