benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

C25H38F3N3O7 — CID 67825117

IUPACbenzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N3O5.C2HF3O2/c1-6-17(24)20(27)22(29)25-18(12-14(2)3)21(28)26-19(15(4)5)23(30)31-13-16-10-8-7-9-11-16;3-2(4,5)1(6)7/h7-11,14-15,17-20,27H,6,12-13,24H2,1-5H3,(H,25,29)(H,26,28);(H,6,7)/t17-,18+,19-,20?;/m0./s1
InChIKeyPSBDNIAUMBUNSD-DKSSSUACSA-N
MW549.59 g/mol
LogP2.13
Rot. Bonds12

About benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid

benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (PubChem CID 67825117) has the molecular formula C25H38F3N3O7 and a molecular weight of 549.59 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
PubChem CID67825117
Molecular FormulaC25H38F3N3O7
Molecular Weight549.59 g/mol
Exact Mass549.27
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
SMILESCC[C@H](N)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C23H37N3O5.C2HF3O2/c1-6-17(24)20(27)22(29)25-18(12-14(2)3)21(28)26-19(15(4)5)23(30)31-13-16-10-8-7-9-11-16;3-2(4,5)1(6)7/h7-11,14-15,17-20,27H,6,12-13,24H2,1-5H3,(H,25,29)(H,26,28);(H,6,7)/t17-,18+,19-,20?;/m0./s1
InChIKeyPSBDNIAUMBUNSD-DKSSSUACSA-N
XLogP2.13
TPSA168.05 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl (2S)-2-[[(2R)-2-[[(2S)-2-[(4-methoxyphenyl)methoxycarbonylamino]butanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10816867
benzyl (2R)-2-[[(2R)-2-[[(2S)-2-amino-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 138958245
tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10697608
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
benzyl (2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-[(2,2,2-trifluoroacetyl)amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 102008398
benzyl N-[1-[(1-amino-3-methyl-1-oxopentan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 4681743
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
(2R)-3-amino-N-benzyl-2-hydroxypentanamide;2,2,2-trifluoroacetic acid
CID 131737762
benzyl N-[1-[[3-methyl-1-oxo-1-[[1-oxo-1-[(1,1,1-trifluoro-5-methyl-2-oxohexan-3-yl)amino]propan-2-yl]amino]butan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71123057
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid (CID 67825117) is benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is CC[C@H](N)C(O)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
The InChIKey is PSBDNIAUMBUNSD-DKSSSUACSA-N. The full InChI is InChI=1S/C23H37N3O5.C2HF3O2/c1-6-17(24)20(27)22(29)25-18(12-14(2)3)21(28)26-19(15(4)5)23(30)31-13-16-10-8-7-9-11-16;3-2(4,5)1(6)7/h7-11,14-15,17-20,27H,6,12-13,24H2,1-5H3,(H,25,29)(H,26,28);(H,6,7)/t17-,18+,19-,20?;/m0./s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid?
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid has a molecular weight of 549.59 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67825117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).