propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate

C22H29N3O5 — CID 167015206

IUPACpropan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H29N3O5/c1-14(2)30-22(28)18(10-9-16(26)12-23)24-21(27)20(29-4)11-15-13-25(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20,23H,9-11H2,1-4H3,(H,24,27)/b23-12+/t18-,20+/m0/s1
InChIKeyNLDLNNNDYAFKOF-OVIGCCJXSA-N
MW415.49 g/mol
LogP2.17
Rot. Bonds11

About propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate

propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate (PubChem CID 167015206) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
PubChem CID167015206
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namepropan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H29N3O5/c1-14(2)30-22(28)18(10-9-16(26)12-23)24-21(27)20(29-4)11-15-13-25(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20,23H,9-11H2,1-4H3,(H,24,27)/b23-12+/t18-,20+/m0/s1
InChIKeyNLDLNNNDYAFKOF-OVIGCCJXSA-N
XLogP2.17
TPSA110.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (2S)-6-diazo-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 170443975
propan-2-yl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105985
1,3-dimethylindole;propan-2-yl 2-[(2-acetamidoacetyl)amino]-6-imino-5-oxohexanoate
CID 166106077
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015308
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxypentanoyl]amino]-5-oxohexanoate
CID 167014874
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-4-methylpentanoyl]amino]-5-oxohexanoate
CID 167014856
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
CID 170444898
tert-butyl (2S)-2-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-(1-methylindol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 166105990
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015168
propan-2-yl (2S)-2-[[(2S)-2-ethoxy-3-phenylpropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015106
propan-2-yl (2S)-6-imino-2-[[(2S)-2-methoxy-2-(1H-pyrrol-2-yl)acetyl]amino]-5-oxohexanoate
CID 170445453
propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate (CID 167015206) is propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@@H](Cc1cn(C)c2ccccc12)OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
The InChIKey is NLDLNNNDYAFKOF-OVIGCCJXSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-14(2)30-22(28)18(10-9-16(26)12-23)24-21(27)20(29-4)11-15-13-25(3)19-8-6-5-7-17(15)19/h5-8,12-14,18,20,23H,9-11H2,1-4H3,(H,24,27)/b23-12+/t18-,20+/m0/s1.
What are the key properties of propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate?
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate has a molecular weight of 415.49 g/mol, XLogP of 2.17, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate is sourced from PubChem (CID 167015206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).