tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate

C32H43N3O5 — CID 10886134

IUPACtert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@](C)(NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H43N3O5/c1-31(2,3)40-27(36)20-21-32(4,35-28(37)24-16-10-6-11-17-24)30(39)34-26(22-23-14-8-5-9-15-23)29(38)33-25-18-12-7-13-19-25/h5-6,8-11,14-17,25-26H,7,12-13,18-22H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t26-,32+/m0/s1
InChIKeyIGOIEYZPQBETTK-XYFQYJLHSA-N
MW549.71 g/mol
LogP4.47
Rot. Bonds11

About tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate

tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate (PubChem CID 10886134) has the molecular formula C32H43N3O5 and a molecular weight of 549.71 g/mol. Its IUPAC name is tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate
PubChem CID10886134
Molecular FormulaC32H43N3O5
Molecular Weight549.71 g/mol
Exact Mass549.32
IUPAC Nametert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate
SMILESCC(C)(C)OC(=O)CC[C@@](C)(NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1
InChIInChI=1S/C32H43N3O5/c1-31(2,3)40-27(36)20-21-32(4,35-28(37)24-16-10-6-11-17-24)30(39)34-26(22-23-14-8-5-9-15-23)29(38)33-25-18-12-7-13-19-25/h5-6,8-11,14-17,25-26H,7,12-13,18-22H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t26-,32+/m0/s1
InChIKeyIGOIEYZPQBETTK-XYFQYJLHSA-N
XLogP4.47
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.71
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-1-(cyclooctylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 30823870
tert-butyl N-[1-(cyclohexylamino)-1-oxo-3-(3-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19846235
N-[(2R)-1-[[(1R,2R)-2-methylcyclohexyl]amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 126009171
N-cyclohexyl-2-[(2,2-diphenylacetyl)amino]-3-phenylpropanamide
CID 3523242
tert-butyl N-[(2S)-1-[2-[2-(cyclooctylamino)-1-hydroxy-2-oxoethyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 57182376
N-[1-[(1-methylpiperidin-4-yl)amino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 71902056
N-[1-oxo-3-phenyl-1-(piperidin-3-ylamino)propan-2-yl]benzamide;hydrochloride
CID 119424821
N-[1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-2-(1-hydroxyethyl)but-3-enamide
CID 123189621
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl N-[1-[[2-(cyclohexylamino)-1-(2,6-dimethylphenyl)-2-oxoethyl]-propan-2-ylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 18215000
(2R)-2-benzamido-N-[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 58928015
N-[1-oxo-3-phenyl-1-[(1-propylpiperidin-4-yl)amino]propan-2-yl]benzamide
CID 78810004

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate?
The IUPAC name of tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate (CID 10886134) is tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate.
What is the SMILES notation for tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate?
The canonical SMILES for tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate is CC(C)(C)OC(=O)CC[C@@](C)(NC(=O)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1.
What is the InChIKey of tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate?
The InChIKey is IGOIEYZPQBETTK-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H43N3O5/c1-31(2,3)40-27(36)20-21-32(4,35-28(37)24-16-10-6-11-17-24)30(39)34-26(22-23-14-8-5-9-15-23)29(38)33-25-18-12-7-13-19-25/h5-6,8-11,14-17,25-26H,7,12-13,18-22H2,1-4H3,(H,33,38)(H,34,39)(H,35,37)/t26-,32+/m0/s1.
What are the key properties of tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate?
tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate has a molecular weight of 549.71 g/mol, XLogP of 4.47, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-benzamido-5-[[(2S)-1-(cyclohexylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-5-oxopentanoate is sourced from PubChem (CID 10886134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).