[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid

C20H28N4O4 — CID 70184861

IUPAC[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CNC(=O)O)CC(C)C
InChIInChI=1S/C20H28N4O4/c1-12(2)8-14(11-23-20(27)28)18(25)24-17(19(26)21-3)9-13-10-22-16-7-5-4-6-15(13)16/h4-7,10,12,14,17,22-23H,8-9,11H2,1-3H3,(H,21,26)(H,24,25)(H,27,28)/t14-,17+/m1/s1
InChIKeyGJCVOZIWTLRJCV-PBHICJAKSA-N
MW388.47 g/mol
LogP1.87
Rot. Bonds9

About [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid

[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid (PubChem CID 70184861) has the molecular formula C20H28N4O4 and a molecular weight of 388.47 g/mol. Its IUPAC name is [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid.

Molecular Properties

Compound Name[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
PubChem CID70184861
Molecular FormulaC20H28N4O4
Molecular Weight388.47 g/mol
Exact Mass388.21
IUPAC Name[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CNC(=O)O)CC(C)C
InChIInChI=1S/C20H28N4O4/c1-12(2)8-14(11-23-20(27)28)18(25)24-17(19(26)21-3)9-13-10-22-16-7-5-4-6-15(13)16/h4-7,10,12,14,17,22-23H,8-9,11H2,1-3H3,(H,21,26)(H,24,25)(H,27,28)/t14-,17+/m1/s1
InChIKeyGJCVOZIWTLRJCV-PBHICJAKSA-N
XLogP1.87
TPSA123.32 Ų
H-Bond Donors5
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 51.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 103

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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
methyl 2-[[(3R)-3-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-5-methylhexanoyl]amino]oxyacetate
CID 10647658
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
CID 44563402
(2R)-N-[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-[2-(4-methylphenyl)sulfonylhydrazinyl]-2-oxoethyl]pentanamide
CID 10370089
(2R)-N-[(2S)-1-(benzylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-N'-hydroxy-2-(2-methylpropyl)butanediamide
CID 10624005
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
2-[[1-[[3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]sulfamoyl]ethanethioic S-acid
CID 162427190
3-(1H-indol-3-yl)-2-(2-methylpropanoylamino)propanoic acid
CID 582733
(2R)-N-[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]-4-methyl-2-[2-oxo-2-[2-(4-phenoxyphenyl)sulfonylhydrazinyl]ethyl]pentanamide
CID 44563494
(2S)-2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoic acid
CID 70616722
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

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid?
The IUPAC name of [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid (CID 70184861) is [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid.
What is the SMILES notation for [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid?
The canonical SMILES for [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CNC(=O)O)CC(C)C.
What is the InChIKey of [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid?
The InChIKey is GJCVOZIWTLRJCV-PBHICJAKSA-N. The full InChI is InChI=1S/C20H28N4O4/c1-12(2)8-14(11-23-20(27)28)18(25)24-17(19(26)21-3)9-13-10-22-16-7-5-4-6-15(13)16/h4-7,10,12,14,17,22-23H,8-9,11H2,1-3H3,(H,21,26)(H,24,25)(H,27,28)/t14-,17+/m1/s1.
What are the key properties of [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid?
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid has a molecular weight of 388.47 g/mol, XLogP of 1.87, 9 rotatable bonds, 5 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid is sourced from PubChem (CID 70184861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).