benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate

C25H39N3O5 — CID 54314133

IUPACbenzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@@H](NC(=O)C(O)C1CCCCN1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C25H39N3O5/c1-16(2)14-20(27-24(31)22(29)19-12-8-9-13-26-19)23(30)28-21(17(3)4)25(32)33-15-18-10-6-5-7-11-18/h5-7,10-11,16-17,19-22,26,29H,8-9,12-15H2,1-4H3,(H,27,31)(H,28,30)/t19?,20-,21+,22?/m1/s1
InChIKeySMYPXDPRHUXOIJ-QSRFUDQGSA-N
MW461.60 g/mol
LogP1.90
Rot. Bonds11

About benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate

benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate (PubChem CID 54314133) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
PubChem CID54314133
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
SMILESCC(C)C[C@@H](NC(=O)C(O)C1CCCCN1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C25H39N3O5/c1-16(2)14-20(27-24(31)22(29)19-12-8-9-13-26-19)23(30)28-21(17(3)4)25(32)33-15-18-10-6-5-7-11-18/h5-7,10-11,16-17,19-22,26,29H,8-9,12-15H2,1-4H3,(H,27,31)(H,28,30)/t19?,20-,21+,22?/m1/s1
InChIKeySMYPXDPRHUXOIJ-QSRFUDQGSA-N
XLogP1.90
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

benzyl (2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-methylbutanoate
CID 7409355
benzyl 3-methyl-2-[[4-methyl-2-(propanoylamino)pentanoyl]amino]butanoate
CID 175097056
tert-butyl (2S)-2-[1-hydroxy-2-[[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]amino]-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 10578523
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl (2S)-2-[[(2R)-2-[[(3S)-3-amino-2-hydroxypentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate;2,2,2-trifluoroacetic acid
CID 67825117
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 139802000
benzyl (2S)-2-[[(2R)-2-amino-2-cyclopentylacetyl]amino]-4-methylpentanoate
CID 10665277
tert-butyl (2S)-2-[[2-hydroxy-2-[(2S)-pyrrolidin-2-yl]acetyl]amino]-4-methylpentanoate
CID 10757659
benzyl (2S)-2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-methylpentanoate
CID 10981319

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate (CID 54314133) is benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate is CC(C)C[C@@H](NC(=O)C(O)C1CCCCN1)C(=O)N[C@H](C(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
The InChIKey is SMYPXDPRHUXOIJ-QSRFUDQGSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-16(2)14-20(27-24(31)22(29)19-12-8-9-13-26-19)23(30)28-21(17(3)4)25(32)33-15-18-10-6-5-7-11-18/h5-7,10-11,16-17,19-22,26,29H,8-9,12-15H2,1-4H3,(H,27,31)(H,28,30)/t19?,20-,21+,22?/m1/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate?
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate has a molecular weight of 461.60 g/mol, XLogP of 1.90, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 54314133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).