methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate

C45H52N4O5 — CID 58725406

IUPACmethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESCCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C45H52N4O5/c1-3-4-5-6-7-8-20-29-54-33-47-40(30-34-32-46-39-28-19-18-27-38(34)39)43(51)48-41(44(52)53-2)31-42(50)49-45(35-21-12-9-13-22-35,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-19,21-28,32-33,40-41,46H,3-8,20,29-31H2,1-2H3,(H,48,51)(H,49,50)/b47-33+/t40-,41-/m0/s1
InChIKeyNNKPYWXESQBEFW-MWJHZPGGSA-N
MW728.93 g/mol
LogP8.03
Rot. Bonds21

About methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate

methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate (PubChem CID 58725406) has the molecular formula C45H52N4O5 and a molecular weight of 728.93 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate
PubChem CID58725406
Molecular FormulaC45H52N4O5
Molecular Weight728.93 g/mol
Exact Mass728.39
IUPAC Namemethyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate
SMILESCCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC
InChIInChI=1S/C45H52N4O5/c1-3-4-5-6-7-8-20-29-54-33-47-40(30-34-32-46-39-28-19-18-27-38(34)39)43(51)48-41(44(52)53-2)31-42(50)49-45(35-21-12-9-13-22-35,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-19,21-28,32-33,40-41,46H,3-8,20,29-31H2,1-2H3,(H,48,51)(H,49,50)/b47-33+/t40-,41-/m0/s1
InChIKeyNNKPYWXESQBEFW-MWJHZPGGSA-N
XLogP8.03
TPSA121.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 58.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 177167789
methyl 3-(1H-indol-3-yl)-2-[[3-(1H-indol-3-yl)-2-(methylamino)propanoyl]amino]propanoate
CID 166966040
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-4-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 177167805
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(pyridine-2-carbonylamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoic acid
CID 177167788
(2S)-2-[[(2S)-2-(dodecanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175737197
(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 10321153
methyl (2R)-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanoate
CID 1240851
(2S)-2-(docosanoylamino)-3-(1H-indol-3-yl)propanoic acid
CID 171117069
methyl (2S)-3-(1H-indol-3-yl)-2-(methylamino)propanoate
CID 10988127
methyl 3-(1H-indol-3-yl)-2-[[(2R)-2-phenylpropanoyl]amino]propanoate
CID 10337941
methyl (2S)-2-[[(2S)-2,3-dimethylbutanoyl]amino]-3-(1H-indol-3-yl)propanoate
CID 118314929
hexyl (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 11601701

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate (CID 58725406) is methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate is CCCCCCCCCO/C=N/[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
The InChIKey is NNKPYWXESQBEFW-MWJHZPGGSA-N. The full InChI is InChI=1S/C45H52N4O5/c1-3-4-5-6-7-8-20-29-54-33-47-40(30-34-32-46-39-28-19-18-27-38(34)39)43(51)48-41(44(52)53-2)31-42(50)49-45(35-21-12-9-13-22-35,36-23-14-10-15-24-36)37-25-16-11-17-26-37/h9-19,21-28,32-33,40-41,46H,3-8,20,29-31H2,1-2H3,(H,48,51)(H,49,50)/b47-33+/t40-,41-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate?
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate has a molecular weight of 728.93 g/mol, XLogP of 8.03, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(nonoxymethylideneamino)propanoyl]amino]-4-oxo-4-(tritylamino)butanoate is sourced from PubChem (CID 58725406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).