methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate

C24H38N2O5 — CID 123504507

IUPACmethyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)C(C)C(Cc1ccccc1)NC(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5/c1-16(2)14-20(26(7)23(29)31-24(4,5)6)21(27)25-19(17(3)22(28)30-8)15-18-12-10-9-11-13-18/h9-13,16-17,19-20H,14-15H2,1-8H3,(H,25,27)
InChIKeyBNGQWQKPXMFAPI-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.80
Rot. Bonds9

About methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate

methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate (PubChem CID 123504507) has the molecular formula C24H38N2O5 and a molecular weight of 434.58 g/mol. Its IUPAC name is methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
PubChem CID123504507
Molecular FormulaC24H38N2O5
Molecular Weight434.58 g/mol
Exact Mass434.28
IUPAC Namemethyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate
SMILESCOC(=O)C(C)C(Cc1ccccc1)NC(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C24H38N2O5/c1-16(2)14-20(26(7)23(29)31-24(4,5)6)21(27)25-19(17(3)22(28)30-8)15-18-12-10-9-11-13-18/h9-13,16-17,19-20H,14-15H2,1-8H3,(H,25,27)
InChIKeyBNGQWQKPXMFAPI-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate?
The IUPAC name of methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate (CID 123504507) is methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate.
What is the SMILES notation for methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate?
The canonical SMILES for methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate is COC(=O)C(C)C(Cc1ccccc1)NC(=O)C(CC(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate?
The InChIKey is BNGQWQKPXMFAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N2O5/c1-16(2)14-20(26(7)23(29)31-24(4,5)6)21(27)25-19(17(3)22(28)30-8)15-18-12-10-9-11-13-18/h9-13,16-17,19-20H,14-15H2,1-8H3,(H,25,27).
What are the key properties of methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate?
methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate has a molecular weight of 434.58 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-[[4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoyl]amino]-4-phenylbutanoate is sourced from PubChem (CID 123504507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).