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

C21H26FN3O5 — CID 167015308

IUPACpropan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-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(F)cc12)OC)C(=O)OC(C)C
InChIInChI=1S/C21H26FN3O5/c1-12(2)30-21(28)18(7-5-15(26)10-23)25-20(27)19(29-3)8-13-11-24-17-6-4-14(22)9-16(13)17/h4,6,9-12,18-19,23-24H,5,7-8H2,1-3H3,(H,25,27)/b23-10+/t18-,19-/m0/s1
InChIKeyPQFRSGZIXVKCFR-UKEHVSJJSA-N
MW419.45 g/mol
LogP2.30
Rot. Bonds11

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

propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate (PubChem CID 167015308) has the molecular formula C21H26FN3O5 and a molecular weight of 419.45 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate
PubChem CID167015308
Molecular FormulaC21H26FN3O5
Molecular Weight419.45 g/mol
Exact Mass419.19
IUPAC Namepropan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-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(F)cc12)OC)C(=O)OC(C)C
InChIInChI=1S/C21H26FN3O5/c1-12(2)30-21(28)18(7-5-15(26)10-23)25-20(27)19(29-3)8-13-11-24-17-6-4-14(22)9-16(13)17/h4,6,9-12,18-19,23-24H,5,7-8H2,1-3H3,(H,25,27)/b23-10+/t18-,19-/m0/s1
InChIKeyPQFRSGZIXVKCFR-UKEHVSJJSA-N
XLogP2.30
TPSA121.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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)-3-[5-(dimethylamino)-1H-indol-3-yl]-2-hydroxypropanoyl]amino]-6-imino-5-oxohexanoate
CID 167015777
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)-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
(E)-[(5S)-5-[[(2S)-3-(4-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-iminoazanium
CID 170532514
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)-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
(E)-imino-[(5S)-5-[[(2S)-2-methoxy-3-(7-methoxy-1H-indol-3-yl)propanoyl]amino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
CID 170532614

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The IUPAC name of propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate (CID 167015308) is propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-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-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-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(F)cc12)OC)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
The InChIKey is PQFRSGZIXVKCFR-UKEHVSJJSA-N. The full InChI is InChI=1S/C21H26FN3O5/c1-12(2)30-21(28)18(7-5-15(26)10-23)25-20(27)19(29-3)8-13-11-24-17-6-4-14(22)9-16(13)17/h4,6,9-12,18-19,23-24H,5,7-8H2,1-3H3,(H,25,27)/b23-10+/t18-,19-/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate?
propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate has a molecular weight of 419.45 g/mol, XLogP of 2.30, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[(2S)-3-(5-fluoro-1H-indol-3-yl)-2-methoxypropanoyl]amino]-6-imino-5-oxohexanoate is sourced from PubChem (CID 167015308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).