(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid

C36H54N4O6 — CID 11853030

IUPAC(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)O)C1CCCCC1)C1CCCCC1)C1CCc2ccccc21
InChIInChI=1S/C36H54N4O6/c1-22(2)21-29(36(45)46)40(4)35(44)31(26-16-9-6-10-17-26)39-33(42)30(25-14-7-5-8-15-25)38-34(43)32(37-23(3)41)28-20-19-24-13-11-12-18-27(24)28/h11-13,18,22,25-26,28-32H,5-10,14-17,19-21H2,1-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t28?,29-,30-,31-,32-/m1/s1
InChIKeyNQJKHOHMJSCZSQ-REHHZZIGSA-N
MW638.85 g/mol
LogP4.31
Rot. Bonds13

About (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid

(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid (PubChem CID 11853030) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid
PubChem CID11853030
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid
SMILESCC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)O)C1CCCCC1)C1CCCCC1)C1CCc2ccccc21
InChIInChI=1S/C36H54N4O6/c1-22(2)21-29(36(45)46)40(4)35(44)31(26-16-9-6-10-17-26)39-33(42)30(25-14-7-5-8-15-25)38-34(43)32(37-23(3)41)28-20-19-24-13-11-12-18-27(24)28/h11-13,18,22,25-26,28-32H,5-10,14-17,19-21H2,1-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t28?,29-,30-,31-,32-/m1/s1
InChIKeyNQJKHOHMJSCZSQ-REHHZZIGSA-N
XLogP4.31
TPSA144.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.85
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-[[(2R)-2-cyclohexyl-2-(morpholine-4-carbonylamino)acetyl]amino]-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11851712
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-(2,3-dihydro-1H-inden-1-yl)-2-(dimethylamino)acetyl]amino]acetyl]amino]acetyl]-methylamino]-N-ethyl-4-methylpentanamide
CID 11852925
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-(dimethylamino)acetyl]amino]acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11852614
(2R)-2-[[(2R)-2-cyclohexyl-2-[[(2R)-2-cyclohexyl-2-(methylamino)acetyl]amino]acetyl]-methylamino]-4-methylpentanoic acid
CID 11852301
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-[[(S)-carboxy(cyclohexyl)methyl]amino]-4-oxobutanoic acid
CID 73350000
(2S)-2-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoic acid
CID 170225875
(2R)-2-(2,3-dihydro-1H-indene-1-carbonylamino)-4-methylpentanoic acid
CID 119364620
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-amino-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-2-cyclohexylacetic acid
CID 11852020
2-(1,2,3,4-tetrahydronaphthalen-1-yl)butanedioic acid
CID 23057353
[(1R)-1-[[2-[[(2S)-2-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-4-methylpentanoyl]amino]acetyl]amino]ethyl]boronic acid
CID 177380481
2-acetamido-2-cyclopentyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 55981326

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid (CID 11853030) is (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid is CC(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N(C)[C@H](CC(C)C)C(=O)O)C1CCCCC1)C1CCCCC1)C1CCc2ccccc21.
What is the InChIKey of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid?
The InChIKey is NQJKHOHMJSCZSQ-REHHZZIGSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-22(2)21-29(36(45)46)40(4)35(44)31(26-16-9-6-10-17-26)39-33(42)30(25-14-7-5-8-15-25)38-34(43)32(37-23(3)41)28-20-19-24-13-11-12-18-27(24)28/h11-13,18,22,25-26,28-32H,5-10,14-17,19-21H2,1-4H3,(H,37,41)(H,38,43)(H,39,42)(H,45,46)/t28?,29-,30-,31-,32-/m1/s1.
What are the key properties of (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid?
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid has a molecular weight of 638.85 g/mol, XLogP of 4.31, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-2-(2,3-dihydro-1H-inden-1-yl)acetyl]amino]-2-cyclohexylacetyl]amino]-2-cyclohexylacetyl]-methylamino]-4-methylpentanoic acid is sourced from PubChem (CID 11853030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).