(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide

C25H41N3O4 — CID 58894162

IUPAC(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide
SMILESCCC(C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(C)C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C25H41N3O4/c1-7-18(6)22(25(32)26-20(15-29)14-19-11-9-8-10-12-19)28-24(31)21(13-16(2)3)27-23(30)17(4)5/h8-12,16-18,20-22,29H,7,13-15H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t18?,20-,21-,22-/m1/s1
InChIKeyBSIHYSNZGGCCMT-BADLGMOZSA-N
MW447.62 g/mol
LogP2.42
Rot. Bonds13

About (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide

(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide (PubChem CID 58894162) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide
PubChem CID58894162
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Name(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide
SMILESCCC(C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(C)C)C(=O)N[C@@H](CO)Cc1ccccc1
InChIInChI=1S/C25H41N3O4/c1-7-18(6)22(25(32)26-20(15-29)14-19-11-9-8-10-12-19)28-24(31)21(13-16(2)3)27-23(30)17(4)5/h8-12,16-18,20-22,29H,7,13-15H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t18?,20-,21-,22-/m1/s1
InChIKeyBSIHYSNZGGCCMT-BADLGMOZSA-N
XLogP2.42
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(propanoylamino)pentanoyl]amino]pentanamide
CID 71192185
9H-fluoren-9-ylmethyl N-[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 131727879
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoic acid
CID 10168891
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18295273
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 71352383
2-[[2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18490044
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 11542658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 25268061
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 19953797
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19953892
2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
CID 162873764
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-hydroxy-3-(2-methylpropanoylamino)propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10816585

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide?
The IUPAC name of (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide (CID 58894162) is (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide.
What is the SMILES notation for (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide?
The canonical SMILES for (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide is CCC(C)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)C(C)C)C(=O)N[C@@H](CO)Cc1ccccc1.
What is the InChIKey of (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide?
The InChIKey is BSIHYSNZGGCCMT-BADLGMOZSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-7-18(6)22(25(32)26-20(15-29)14-19-11-9-8-10-12-19)28-24(31)21(13-16(2)3)27-23(30)17(4)5/h8-12,16-18,20-22,29H,7,13-15H2,1-6H3,(H,26,32)(H,27,30)(H,28,31)/t18?,20-,21-,22-/m1/s1.
What are the key properties of (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide?
(2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide has a molecular weight of 447.62 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-methyl-2-[[(2R)-4-methyl-2-(2-methylpropanoylamino)pentanoyl]amino]pentanamide is sourced from PubChem (CID 58894162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).