tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

C30H40N4O5 — CID 10768699

IUPACtert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(N)=O)cc2)CC1
InChIInChI=1S/C30H40N4O5/c1-30(2,3)39-29(38)32-19-22-9-13-23(14-10-22)27(36)34-25(17-20-7-5-4-6-8-20)28(37)33-24-15-11-21(12-16-24)18-26(31)35/h4-8,11-12,15-16,22-23,25H,9-10,13-14,17-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,36)/t22?,23?,25-/m0/s1
InChIKeyMZWNBYBUHWZDEV-RVMZIBIISA-N
MW536.67 g/mol
LogP3.71
Rot. Bonds10

About tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate

tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (PubChem CID 10768699) has the molecular formula C30H40N4O5 and a molecular weight of 536.67 g/mol. Its IUPAC name is tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
PubChem CID10768699
Molecular FormulaC30H40N4O5
Molecular Weight536.67 g/mol
Exact Mass536.30
IUPAC Nametert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(N)=O)cc2)CC1
InChIInChI=1S/C30H40N4O5/c1-30(2,3)39-29(38)32-19-22-9-13-23(14-10-22)27(36)34-25(17-20-7-5-4-6-8-20)28(37)33-24-15-11-21(12-16-24)18-26(31)35/h4-8,11-12,15-16,22-23,25H,9-10,13-14,17-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,36)/t22?,23?,25-/m0/s1
InChIKeyMZWNBYBUHWZDEV-RVMZIBIISA-N
XLogP3.71
TPSA139.62 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.67
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[4-[[(2S)-3-(4-benzoylphenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]acetate
CID 10628744
4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123232054
benzyl 2-[4-[[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-phenylacetyl]amino]phenyl]acetate
CID 10746340
benzyl 2-[4-[[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-phenylpropyl]amino]phenyl]acetate
CID 10722467
(2-bromophenyl)methyl [4-[(2S)-3-(4-hexylanilino)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxopropyl]phenyl] carbonate
CID 10605311
tert-butyl 3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-5-oxo-1H-pyrazole-2-carboxylate
CID 122552217
3-methoxy-4-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 123837744
3-[2-methyl-5-[(2S)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoic acid
CID 122484244
tert-butyl N-[[4-[[1-oxo-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123310507
tert-butyl N-[[4-[[3-[4-(6-methoxy-2-methyl-3-pyridinyl)phenyl]-1-oxo-1-[4-(2H-tetrazol-5-yl)anilino]propan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate
CID 123486874
tert-butyl 4-[[2-[4-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-3-oxo-3-[4-(2H-tetrazol-5-yl)anilino]propyl]phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 123496188
4-[3-[4-[[3-(4-bromophenyl)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]propanoyl]amino]phenyl]-1H-1,2,4-triazol-5-yl]-2,2,3,3,4,4-hexafluorobutanoic acid
CID 123608534

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate (CID 10768699) is tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(N)=O)cc2)CC1.
What is the InChIKey of tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
The InChIKey is MZWNBYBUHWZDEV-RVMZIBIISA-N. The full InChI is InChI=1S/C30H40N4O5/c1-30(2,3)39-29(38)32-19-22-9-13-23(14-10-22)27(36)34-25(17-20-7-5-4-6-8-20)28(37)33-24-15-11-21(12-16-24)18-26(31)35/h4-8,11-12,15-16,22-23,25H,9-10,13-14,17-19H2,1-3H3,(H2,31,35)(H,32,38)(H,33,37)(H,34,36)/t22?,23?,25-/m0/s1.
What are the key properties of tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate?
tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate has a molecular weight of 536.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[[(2S)-1-[4-(2-amino-2-oxoethyl)anilino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclohexyl]methyl]carbamate is sourced from PubChem (CID 10768699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).