(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

C22H37N3O7 — CID 87877880

IUPAC(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)C(O)CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O
InChIInChI=1S/C22H37N3O7/c1-13(2)19(25-21(31)17(27)11-15-7-5-4-6-8-15)22(32)23-14(3)20(30)24-16(9-10-26)12-18(28)29/h10,13-17,19,27H,4-9,11-12H2,1-3H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t14-,16+,17?,19-/m0/s1
InChIKeyNPGKBAMICUTCQX-QSBFGILCSA-N
MW455.55 g/mol
LogP0.51
Rot. Bonds13

About (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid

(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 87877880) has the molecular formula C22H37N3O7 and a molecular weight of 455.55 g/mol. Its IUPAC name is (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
PubChem CID87877880
Molecular FormulaC22H37N3O7
Molecular Weight455.55 g/mol
Exact Mass455.26
IUPAC Name(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
SMILESCC(C)[C@H](NC(=O)C(O)CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O
InChIInChI=1S/C22H37N3O7/c1-13(2)19(25-21(31)17(27)11-15-7-5-4-6-8-15)22(32)23-14(3)20(30)24-16(9-10-26)12-18(28)29/h10,13-17,19,27H,4-9,11-12H2,1-3H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t14-,16+,17?,19-/m0/s1
InChIKeyNPGKBAMICUTCQX-QSBFGILCSA-N
XLogP0.51
TPSA161.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

(2S)-2-[2-[(2-cyclohexylacetyl)amino]propanoylamino]-3-methylbutanoic acid
CID 119359472
(3S)-3-[[(2S)-1-[(2S)-2-[[(2S)-3-cyclohexyl-2-hydroxypropanoyl]amino]-3-methylbutanoyl]piperidine-2-carbonyl]amino]-4-[(2S)-2-[[(2S,3R)-3-hydroxy-1-oxo-1-(propylamino)butan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 91498853
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
(2R)-2-[2-(cyclohexylmethyl)butanoylamino]propanoic acid
CID 119244683
N-[3-[[(2R)-3-cyclohexyl-2-hydroxypropanoyl]amino]butan-2-yl]-1-methylsulfonylcyclobutane-1-carboxamide
CID 166389843
[3-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-2-oxopropyl]-(cyclohexylmethyl)-dihydroxyphosphanium
CID 91068519
(2R)-2-[(3-cyclopentyl-2-methylpropanoyl)amino]propanoic acid
CID 103791111
2-[2-(cyclopentylmethyl)butanoylamino]propanoic acid
CID 119225381
2-[(2-cyclohexylacetyl)amino]-N-[1-(methylamino)-1-oxopropan-2-yl]propanamide
CID 51103870
(3R)-4-cyclohexyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 20814414
(2S)-2-(cyclohexylmethyl)-3-methylbutanoic acid
CID 22877220
(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-hydroxypropanoyl]amino]propanoyl]amino]-N-[(2S)-3-cyclohexyl-1-[[(2S)-1-(1H-imidazol-5-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-3-methylbutanamide
CID 54592394

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 87877880) is (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is CC(C)[C@H](NC(=O)C(O)CC1CCCCC1)C(=O)N[C@@H](C)C(=O)N[C@H](CC=O)CC(=O)O.
What is the InChIKey of (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NPGKBAMICUTCQX-QSBFGILCSA-N. The full InChI is InChI=1S/C22H37N3O7/c1-13(2)19(25-21(31)17(27)11-15-7-5-4-6-8-15)22(32)23-14(3)20(30)24-16(9-10-26)12-18(28)29/h10,13-17,19,27H,4-9,11-12H2,1-3H3,(H,23,32)(H,24,30)(H,25,31)(H,28,29)/t14-,16+,17?,19-/m0/s1.
What are the key properties of (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid?
(3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 455.55 g/mol, XLogP of 0.51, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(2S)-2-[[(2S)-2-[(3-cyclohexyl-2-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87877880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).