(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

C27H37N3O4 — CID 67652101

IUPAC(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(CC(=O)N1CC2CCC(CC2)C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H37N3O4/c1-17(2)11-20(13-25(31)30-15-18-7-8-19(16-30)10-9-18)26(32)29-24(27(33)34)12-21-14-28-23-6-4-3-5-22(21)23/h3-6,14,17-20,24,28H,7-13,15-16H2,1-2H3,(H,29,32)(H,33,34)/t18?,19?,20?,24-/m1/s1
InChIKeyQOLNBGHHXDNWGQ-CIWQXFOVSA-N
MW467.61 g/mol
LogP3.98
Rot. Bonds9

About (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid

(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 67652101) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
PubChem CID67652101
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Name(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
SMILESCC(C)CC(CC(=O)N1CC2CCC(CC2)C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIInChI=1S/C27H37N3O4/c1-17(2)11-20(13-25(31)30-15-18-7-8-19(16-30)10-9-18)26(32)29-24(27(33)34)12-21-14-28-23-6-4-3-5-22(21)23/h3-6,14,17-20,24,28H,7-13,15-16H2,1-2H3,(H,29,32)(H,33,34)/t18?,19?,20?,24-/m1/s1
InChIKeyQOLNBGHHXDNWGQ-CIWQXFOVSA-N
XLogP3.98
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.61
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid with MolForge

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Related Compounds

(3R)-3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003388
3-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]carbamoyl]-5-methylhexanoic acid
CID 54003387
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-2-[[(2R)-2-[[(2S)-2-[[(1S,5R)-3-azabicyclo[3.2.1]octane-3-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(3-chloro-2-methylphenyl)propanoic acid
CID 11365775
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
(2R)-2-[[2-[2-[butyl(ethyl)amino]-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 67652916
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 175717213
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 18222164
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576
2-[[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanedioic acid
CID 18236888
N-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 87854880
(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 25232584

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid (CID 67652101) is (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is CC(C)CC(CC(=O)N1CC2CCC(CC2)C1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)O.
What is the InChIKey of (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is QOLNBGHHXDNWGQ-CIWQXFOVSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-17(2)11-20(13-25(31)30-15-18-7-8-19(16-30)10-9-18)26(32)29-24(27(33)34)12-21-14-28-23-6-4-3-5-22(21)23/h3-6,14,17-20,24,28H,7-13,15-16H2,1-2H3,(H,29,32)(H,33,34)/t18?,19?,20?,24-/m1/s1.
What are the key properties of (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid?
(2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 467.61 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[2-(3-azabicyclo[3.2.2]nonan-3-yl)-2-oxoethyl]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 67652101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).