propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate

C22H26N4O5 — CID 167015168

IUPACpropan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C#N)cc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H26N4O5/c1-13(2)31-22(29)19(7-5-16(27)11-24)26-21(28)20(30-3)9-15-12-25-18-6-4-14(10-23)8-17(15)18/h4,6,8,11-13,19-20,24-25H,5,7,9H2,1-3H3,(H,26,28)/b24-11+/t19-,20-/m0/s1
InChIKeyFZCFBUMESMVRAM-BJVRADTLSA-N
MW426.47 g/mol
LogP2.03
Rot. Bonds11

About propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate

propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015168) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015168
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
SMILES[H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C#N)cc12)OC)C(=O)OC(C)C
InChIInChI=1S/C22H26N4O5/c1-13(2)31-22(29)19(7-5-16(27)11-24)26-21(28)20(30-3)9-15-12-25-18-6-4-14(10-23)8-17(15)18/h4,6,8,11-13,19-20,24-25H,5,7,9H2,1-3H3,(H,26,28)/b24-11+/t19-,20-/m0/s1
InChIKeyFZCFBUMESMVRAM-BJVRADTLSA-N
XLogP2.03
TPSA145.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-2-[[(2S)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015777
propan-2-yl (2S)-2-[[(2S)-3-(7-chloro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-7-imino-6-oxoheptanoate
CID 170444898
propan-2-yl (2S)-6-imino-2-[[(2R)-2-methoxy-3-(1-methylindol-3-yl)propanoyl]amino]-5-oxohexanoate
CID 167015206
propan-2-yl (2S)-2-[[(2S)-2-ethylsulfonyl-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167014869
dipropan-2-yl (2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoyl]amino]pentanedioate
CID 167000157
propan-2-yl (2S)-2-[[(2S)-3-(7-fluoro-1H-indol-3-yl)-2-propan-2-yloxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015817
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)-6-imino-2-[[(2S)-3-(1H-indol-3-yl)-2-(2-propan-2-yloxyethylsulfanyl)propanoyl]amino]-5-oxohexanoate
CID 167000634
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(1H-pyrrolo[3,2-b]pyridin-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000936
propan-2-yl (2S)-2-[[(2S)-2-acetamido-3-(4-chloro-1H-indol-3-yl)propanoyl]amino]-6-imino-5-oxohexanoate
CID 167000183

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate (CID 167015168) is propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate is [H]/N=C/C(=O)CC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccc(C#N)cc12)OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is FZCFBUMESMVRAM-BJVRADTLSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-13(2)31-22(29)19(7-5-16(27)11-24)26-21(28)20(30-3)9-15-12-25-18-6-4-14(10-23)8-17(15)18/h4,6,8,11-13,19-20,24-25H,5,7,9H2,1-3H3,(H,26,28)/b24-11+/t19-,20-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 426.47 g/mol, XLogP of 2.03, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-3-(5-cyano-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).