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

C33H48N4O8 — CID 20749450

IUPACtert-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
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NCNC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H48N4O8/c1-18-11-22(38)12-19(2)24(18)15-26(36-30(42)44-32(5,6)7)28(40)34-17-35-29(41)27(37-31(43)45-33(8,9)10)16-25-20(3)13-23(39)14-21(25)4/h11-14,26-27,38-39H,15-17H2,1-10H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)
InChIKeyHKYKKUSZPSLLBV-UHFFFAOYSA-N
MW628.77 g/mol
LogP4.09
Rot. Bonds10

About 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

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 (PubChem CID 20749450) has the molecular formula C33H48N4O8 and a molecular weight of 628.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID20749450
Molecular FormulaC33H48N4O8
Molecular Weight628.77 g/mol
Exact Mass628.35
IUPAC Nametert-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
SMILESCc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NCNC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H48N4O8/c1-18-11-22(38)12-19(2)24(18)15-26(36-30(42)44-32(5,6)7)28(40)34-17-35-29(41)27(37-31(43)45-33(8,9)10)16-25-20(3)13-23(39)14-21(25)4/h11-14,26-27,38-39H,15-17H2,1-10H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43)
InChIKeyHKYKKUSZPSLLBV-UHFFFAOYSA-N
XLogP4.09
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 54.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(O)cc(C)c1CC(NC(=O)OC(C)(C)C)C(=O)NCNC(=O)C(Cc1c(C)cc(O)cc1C)NC(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is HKYKKUSZPSLLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N4O8/c1-18-11-22(38)12-19(2)24(18)15-26(36-30(42)44-32(5,6)7)28(40)34-17-35-29(41)27(37-31(43)45-33(8,9)10)16-25-20(3)13-23(39)14-21(25)4/h11-14,26-27,38-39H,15-17H2,1-10H3,(H,34,40)(H,35,41)(H,36,42)(H,37,43).
What are the key properties of 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?
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 has a molecular weight of 628.77 g/mol, XLogP of 4.09, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20749450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).