(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide

C21H37N5O3 — CID 147873256

IUPAC(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide
SMILESCC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)C(C)Cc1nccn1CCN1CCCC1
InChIInChI=1S/C21H37N5O3/c1-15(2)13-18(27)24(4)19(21(22)29)20(28)16(3)14-17-23-7-10-26(17)12-11-25-8-5-6-9-25/h7,10,15-16,19-20,28H,5-6,8-9,11-14H2,1-4H3,(H2,22,29)/t16?,19?,20-/m1/s1
InChIKeyHZAAWDIBVJAXNG-RRWXTXHCSA-N
MW407.56 g/mol
LogP0.88
Rot. Bonds11

About (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide

(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide (PubChem CID 147873256) has the molecular formula C21H37N5O3 and a molecular weight of 407.56 g/mol. Its IUPAC name is (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide.

Molecular Properties

Compound Name(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide
PubChem CID147873256
Molecular FormulaC21H37N5O3
Molecular Weight407.56 g/mol
Exact Mass407.29
IUPAC Name(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide
SMILESCC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)C(C)Cc1nccn1CCN1CCCC1
InChIInChI=1S/C21H37N5O3/c1-15(2)13-18(27)24(4)19(21(22)29)20(28)16(3)14-17-23-7-10-26(17)12-11-25-8-5-6-9-25/h7,10,15-16,19-20,28H,5-6,8-9,11-14H2,1-4H3,(H2,22,29)/t16?,19?,20-/m1/s1
InChIKeyHZAAWDIBVJAXNG-RRWXTXHCSA-N
XLogP0.88
TPSA104.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-5-[3-(3,3,3-trifluoro-propyl)-3H-imidazol-2-yl]-pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215447
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-11-imidazol-1-yl-undecanamide
CID 462478
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-9-imidazol-1-yl-nonanamide
CID 473537
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-10-imidazol-1-yl-decanamide
CID 473538
N-[(1S)-2-[[(1S)-5-amino-1-(2-cyclohexylethylcarbamoyl)pentyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]-12-imidazol-1-yl-dodecanamide
CID 473539
[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-5-(1-methyl-1H-imidazol-2-yl)-pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215440
[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-5-(1-(N-morpholino-ethyl)-1H-imidazol-2-yl)-pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215441
[(2S,3R,4R)-3-Hydroxy-4-methyl-2-(methylamino)-5-(1-(N-pyrrolidinyl-ethyl)-1H-imidazol-2-yl) pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215442
[(2S,3R,4R)-5-(1-(N,N-Dimethyl-ethyl)-1H-imidazol-2-yl)-3-hydroxy-4-methyl-2-(methylamino) pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215443
[(2S,3R,4R)-3-Hydroxy-5-(1-(3-hydroxypropyl)-1H-imidazol-2-yl)-4-methyl-2-(methylamino) pentanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215445
[(2S,3R,4R)-3-Hydroxy-7-(1-methyl-1H-imidazol-2-yl)-4-methyl-2-(methylamino) heptanoic acid]1 [(R)-methyl-Sar]3 cyclosporin A
CID 136215465
(2S,4R)-N-cyclohexyl-4-hydroxy-1-[1-(1-methylimidazole-2-carbonyl)piperidin-4-yl]pyrrolidine-2-carboxamide
CID 110197323

Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide?
The IUPAC name of (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide (CID 147873256) is (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide.
What is the SMILES notation for (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide?
The canonical SMILES for (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide is CC(C)CC(=O)N(C)C(C(N)=O)[C@H](O)C(C)Cc1nccn1CCN1CCCC1.
What is the InChIKey of (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide?
The InChIKey is HZAAWDIBVJAXNG-RRWXTXHCSA-N. The full InChI is InChI=1S/C21H37N5O3/c1-15(2)13-18(27)24(4)19(21(22)29)20(28)16(3)14-17-23-7-10-26(17)12-11-25-8-5-6-9-25/h7,10,15-16,19-20,28H,5-6,8-9,11-14H2,1-4H3,(H2,22,29)/t16?,19?,20-/m1/s1.
What are the key properties of (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide?
(3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide has a molecular weight of 407.56 g/mol, XLogP of 0.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]-5-[1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]pentanamide is sourced from PubChem (CID 147873256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).