methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate

C20H22FN3O5 — CID 163407601

IUPACmethyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1)C(=O)CF
InChIInChI=1S/C20H22FN3O5/c1-29-18(26)10-14(17(25)11-21)23-19(27)16-7-4-8-24(16)20(28)15-9-12-5-2-3-6-13(12)22-15/h2-3,5-6,9,14,16,22H,4,7-8,10-11H2,1H3,(H,23,27)/t14-,16-/m0/s1
InChIKeyCDJPPECPSGMSFW-HOCLYGCPSA-N
MW403.41 g/mol
LogP1.36
Rot. Bonds7

About methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate

methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate (PubChem CID 163407601) has the molecular formula C20H22FN3O5 and a molecular weight of 403.41 g/mol. Its IUPAC name is methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate
PubChem CID163407601
Molecular FormulaC20H22FN3O5
Molecular Weight403.41 g/mol
Exact Mass403.15
IUPAC Namemethyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate
SMILESCOC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1)C(=O)CF
InChIInChI=1S/C20H22FN3O5/c1-29-18(26)10-14(17(25)11-21)23-19(27)16-7-4-8-24(16)20(28)15-9-12-5-2-3-6-13(12)22-15/h2-3,5-6,9,14,16,22H,4,7-8,10-11H2,1H3,(H,23,27)/t14-,16-/m0/s1
InChIKeyCDJPPECPSGMSFW-HOCLYGCPSA-N
XLogP1.36
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate?
The IUPAC name of methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate (CID 163407601) is methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate?
The canonical SMILES for methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate is COC(=O)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cc2ccccc2[nH]1)C(=O)CF.
What is the InChIKey of methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate?
The InChIKey is CDJPPECPSGMSFW-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H22FN3O5/c1-29-18(26)10-14(17(25)11-21)23-19(27)16-7-4-8-24(16)20(28)15-9-12-5-2-3-6-13(12)22-15/h2-3,5-6,9,14,16,22H,4,7-8,10-11H2,1H3,(H,23,27)/t14-,16-/m0/s1.
What are the key properties of methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate?
methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate has a molecular weight of 403.41 g/mol, XLogP of 1.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-fluoro-3-[[(2S)-1-(1H-indole-2-carbonyl)pyrrolidine-2-carbonyl]amino]-4-oxopentanoate is sourced from PubChem (CID 163407601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).