methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate

C30H49N3O6 — CID 21032156

IUPACmethyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H49N3O6/c1-19(2)21(26(36)38-13)32(11)25(35)22(28(3,4)5)31-24(34)23(33(12)27(37)39-29(6,7)8)30(9,10)20-17-15-14-16-18-20/h14-19,21-23H,1-13H3,(H,31,34)
InChIKeyHIPQIKXJCVCYAY-UHFFFAOYSA-N
MW547.74 g/mol
LogP4.39
Rot. Bonds9

About methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate

methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate (PubChem CID 21032156) has the molecular formula C30H49N3O6 and a molecular weight of 547.74 g/mol. Its IUPAC name is methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
PubChem CID21032156
Molecular FormulaC30H49N3O6
Molecular Weight547.74 g/mol
Exact Mass547.36
IUPAC Namemethyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate
SMILESCOC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C
InChIInChI=1S/C30H49N3O6/c1-19(2)21(26(36)38-13)32(11)25(35)22(28(3,4)5)31-24(34)23(33(12)27(37)39-29(6,7)8)30(9,10)20-17-15-14-16-18-20/h14-19,21-23H,1-13H3,(H,31,34)
InChIKeyHIPQIKXJCVCYAY-UHFFFAOYSA-N
XLogP4.39
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.74
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate (CID 21032156) is methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate is COC(=O)C(C(C)C)N(C)C(=O)C(NC(=O)C(N(C)C(=O)OC(C)(C)C)C(C)(C)c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate?
The InChIKey is HIPQIKXJCVCYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H49N3O6/c1-19(2)21(26(36)38-13)32(11)25(35)22(28(3,4)5)31-24(34)23(33(12)27(37)39-29(6,7)8)30(9,10)20-17-15-14-16-18-20/h14-19,21-23H,1-13H3,(H,31,34).
What are the key properties of methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate?
methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate has a molecular weight of 547.74 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3,3-dimethyl-2-[[3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylbutanoyl]amino]butanoyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 21032156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).