[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

C26H35N3O5 — CID 139569137

IUPAC[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-16-12-20(23(27)30)13-17(2)22(16)14-21(29-25(32)34-26(4,5)6)15-28-24(31)33-18(3)19-10-8-7-9-11-19/h7-13,18,21H,14-15H2,1-6H3,(H2,27,30)(H,28,31)(H,29,32)/t18-,21-/m0/s1
InChIKeyOMWHIVLYPVLPGW-RXVVDRJESA-N
MW469.58 g/mol
LogP4.33
Rot. Bonds8

About [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate

[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (PubChem CID 139569137) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
PubChem CID139569137
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Name[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
SMILESCc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-16-12-20(23(27)30)13-17(2)22(16)14-21(29-25(32)34-26(4,5)6)15-28-24(31)33-18(3)19-10-8-7-9-11-19/h7-13,18,21H,14-15H2,1-6H3,(H2,27,30)(H,28,31)(H,29,32)/t18-,21-/m0/s1
InChIKeyOMWHIVLYPVLPGW-RXVVDRJESA-N
XLogP4.33
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-(dimethylamino)propyl]carbamate
CID 139568826
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(1-phenylethoxycarbonylamino)butanoic acid
CID 70257957
3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,6-trimethylphenyl)butanoic acid
CID 137332837
benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
CID 77270018
(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]carbamothioylamino]propanoic acid
CID 101484117
4-[3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 22147665
4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-3,5-dimethylbenzoic acid
CID 58631279
tert-butyl N-[2-(1-phenylethylamino)propyl]carbamate
CID 103386957
(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-3-(4-isocyano-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;sulfane
CID 159747131
4-[2-(dimethylamino)-3-[(4-methyl-3-phenylpentanoyl)amino]propyl]-3,5-dimethylbenzamide
CID 174218367
4-[2-(dimethylamino)-3-[[(3S)-3-phenylbutanoyl]amino]propyl]-3,5-dimethylbenzamide
CID 139568807
tert-butyl N-[3-(4-carbamoyl-2,6-dimethylphenyl)-1-oxo-1-[[1-(5-phenyl-1H-imidazol-2-yl)-2-phenylmethoxyethyl]-propan-2-ylamino]propan-2-yl]carbamate
CID 67057116

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The IUPAC name of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate (CID 139569137) is [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate.
What is the SMILES notation for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The canonical SMILES for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is Cc1cc(C(N)=O)cc(C)c1C[C@@H](CNC(=O)O[C@@H](C)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
The InChIKey is OMWHIVLYPVLPGW-RXVVDRJESA-N. The full InChI is InChI=1S/C26H35N3O5/c1-16-12-20(23(27)30)13-17(2)22(16)14-21(29-25(32)34-26(4,5)6)15-28-24(31)33-18(3)19-10-8-7-9-11-19/h7-13,18,21H,14-15H2,1-6H3,(H2,27,30)(H,28,31)(H,29,32)/t18-,21-/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate?
[(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate has a molecular weight of 469.58 g/mol, XLogP of 4.33, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] N-[(2S)-3-(4-carbamoyl-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate is sourced from PubChem (CID 139569137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).