benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate

C36H46N4O7 — CID 77270018

IUPACbenzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NCC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46N4O7/c1-23-17-29(41)18-24(2)30(23)20-31(40-35(45)47-36(4,5)6)33(43)38-25(3)32(42)37-21-28(19-26-13-9-7-10-14-26)39-34(44)46-22-27-15-11-8-12-16-27/h7-18,25,28,31,41H,19-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45)
InChIKeySGULCLBLWSXRGF-UHFFFAOYSA-N
MW646.79 g/mol
LogP4.60
Rot. Bonds13

About benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate

benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate (PubChem CID 77270018) has the molecular formula C36H46N4O7 and a molecular weight of 646.79 g/mol. Its IUPAC name is benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
PubChem CID77270018
Molecular FormulaC36H46N4O7
Molecular Weight646.79 g/mol
Exact Mass646.34
IUPAC Namebenzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NCC(Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C36H46N4O7/c1-23-17-29(41)18-24(2)30(23)20-31(40-35(45)47-36(4,5)6)33(43)38-25(3)32(42)37-21-28(19-26-13-9-7-10-14-26)39-34(44)46-22-27-15-11-8-12-16-27/h7-18,25,28,31,41H,19-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45)
InChIKeySGULCLBLWSXRGF-UHFFFAOYSA-N
XLogP4.60
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.79
LogP ≤ 54.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[1-[[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoylamino]-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123366231
benzyl N-[1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]hydrazinyl]-1-oxopropan-2-yl]carbamate
CID 73319686
tert-butyl N-[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-1-[[(2R)-1-[3-(4-hydroxyphenyl)propylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 14620746
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]acetate
CID 165367167
benzyl N-[1-(4-hydroxy-2,6-dimethylphenyl)-9-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-5-[(3-oxo-1-phenylbutan-2-yl)carbamoyl]nonan-2-yl]carbamate
CID 158586741
methyl 6-[[(2R)-2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]hexanoate
CID 14599448
tert-butyl N-[1-[[2-(2-methylidenebut-3-enoxycarbonylamino)-3-phenylpropyl]amino]-1-oxopropan-2-yl]carbamate
CID 123491008
benzyl 2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 10980600
tert-butyl (4R)-5-[4-hydroxy-3-[[2-[2-(phenylmethoxycarbonylamino)propanoylamino]acetyl]amino]phenyl]-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 135352959
benzyl 2-[[4-(diaminomethylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoate
CID 134251645
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
tert-butyl N-[3-(4-hydroxy-2,6-dimethylphenyl)-1-[[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]methylamino]-1-oxopropan-2-yl]carbamate
CID 20749450

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate?
The IUPAC name of 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) is benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate is Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NC(C)C(=O)NCC(Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate?
The InChIKey is SGULCLBLWSXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O7/c1-23-17-29(41)18-24(2)30(23)20-31(40-35(45)47-36(4,5)6)33(43)38-25(3)32(42)37-21-28(19-26-13-9-7-10-14-26)39-34(44)46-22-27-15-11-8-12-16-27/h7-18,25,28,31,41H,19-22H2,1-6H3,(H,37,42)(H,38,43)(H,39,44)(H,40,45).
What are the key properties of benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate?
benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate has a molecular weight of 646.79 g/mol, XLogP of 4.60, 13 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[2-[[3-(4-hydroxy-2,6-dimethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 77270018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).