trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

C20H25N3O4 — CID 18661254

IUPACtrans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O4/c1-21-19(25)17(10-12-11-22-16-9-5-4-6-13(12)16)23-18(24)14-7-2-3-8-15(14)20(26)27/h4-6,9,11,14-15,17,22H,2-3,7-8,10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-,17+/m1/s1
InChIKeyGYBKJXRHRXBKCN-INMHGKMJSA-N
MW371.44 g/mol
LogP1.83
Rot. Bonds6

About trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid

trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 18661254) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID18661254
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nametrans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O
InChIInChI=1S/C20H25N3O4/c1-21-19(25)17(10-12-11-22-16-9-5-4-6-13(12)16)23-18(24)14-7-2-3-8-15(14)20(26)27/h4-6,9,11,14-15,17,22H,2-3,7-8,10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-,17+/m1/s1
InChIKeyGYBKJXRHRXBKCN-INMHGKMJSA-N
XLogP1.83
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 51.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(2S)-2-[[(1S,2S)-2-carboxycyclohexanecarbonyl]amino]-3-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropyl]benzoyl]-trihydroxyphosphanium
CID 91929526
trans-(1S,2S)-2-[[(2S)-1-[[(2S)-1-[[(2S)-4-carboxy-1-[[(2S)-3-(6-chloro-1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid
CID 71458252
ethane;3-(1H-indol-3-yl)-N-methyl-2-(methylamino)propanamide
CID 144733138
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-(1H-indol-3-yl)propanamide
CID 3110641
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoic acid
CID 145457602
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-oxane-2-carbonyl]amino]propanoic acid
CID 124705255
[(2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-4-methylpentyl]carbamic acid
CID 70184861
2-acetamido-3-(1H-indol-3-yl)-N-phenylpropanamide
CID 46449928
2-[[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 164549538

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid (CID 18661254) is trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCC[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is GYBKJXRHRXBKCN-INMHGKMJSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-21-19(25)17(10-12-11-22-16-9-5-4-6-13(12)16)23-18(24)14-7-2-3-8-15(14)20(26)27/h4-6,9,11,14-15,17,22H,2-3,7-8,10H2,1H3,(H,21,25)(H,23,24)(H,26,27)/t14-,15-,17+/m1/s1.
What are the key properties of trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid?
trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 371.44 g/mol, XLogP of 1.83, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[[(2S)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 18661254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).