methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate

C38H45N3O6 — CID 10722783

IUPACmethyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](CNC(=O)C(C)(Cc1cccc2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C38H45N3O6/c1-38(22-28-13-8-12-26-9-6-7-14-31(26)28,41-37(45)47-35-29-18-24-17-25(20-29)21-30(35)19-24)36(44)39-23-32(27-10-4-3-5-11-27)40-33(42)15-16-34(43)46-2/h3-14,24-25,29-30,32,35H,15-23H2,1-2H3,(H,39,44)(H,40,42)(H,41,45)/t24?,25?,29?,30?,32-,35?,38?/m0/s1
InChIKeyBJWVJFYRXIJOFD-OMHBRSDXSA-N
MW639.79 g/mol
LogP5.62
Rot. Bonds12

About methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate

methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate (PubChem CID 10722783) has the molecular formula C38H45N3O6 and a molecular weight of 639.79 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
PubChem CID10722783
Molecular FormulaC38H45N3O6
Molecular Weight639.79 g/mol
Exact Mass639.33
IUPAC Namemethyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate
SMILESCOC(=O)CCC(=O)N[C@@H](CNC(=O)C(C)(Cc1cccc2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1
InChIInChI=1S/C38H45N3O6/c1-38(22-28-13-8-12-26-9-6-7-14-31(26)28,41-37(45)47-35-29-18-24-17-25(20-29)21-30(35)19-24)36(44)39-23-32(27-10-4-3-5-11-27)40-33(42)15-16-34(43)46-2/h3-14,24-25,29-30,32,35H,15-23H2,1-2H3,(H,39,44)(H,40,42)(H,41,45)/t24?,25?,29?,30?,32-,35?,38?/m0/s1
InChIKeyBJWVJFYRXIJOFD-OMHBRSDXSA-N
XLogP5.62
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.79
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate?
The IUPAC name of methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate (CID 10722783) is methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate is COC(=O)CCC(=O)N[C@@H](CNC(=O)C(C)(Cc1cccc2ccccc12)NC(=O)OC1C2CC3CC(C2)CC1C3)c1ccccc1.
What is the InChIKey of methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate?
The InChIKey is BJWVJFYRXIJOFD-OMHBRSDXSA-N. The full InChI is InChI=1S/C38H45N3O6/c1-38(22-28-13-8-12-26-9-6-7-14-31(26)28,41-37(45)47-35-29-18-24-17-25(20-29)21-30(35)19-24)36(44)39-23-32(27-10-4-3-5-11-27)40-33(42)15-16-34(43)46-2/h3-14,24-25,29-30,32,35H,15-23H2,1-2H3,(H,39,44)(H,40,42)(H,41,45)/t24?,25?,29?,30?,32-,35?,38?/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate?
methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate has a molecular weight of 639.79 g/mol, XLogP of 5.62, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[[2-(2-adamantyloxycarbonylamino)-2-methyl-3-naphthalen-1-ylpropanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoate is sourced from PubChem (CID 10722783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).