[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate

C25H29BrN2O6 — CID 58316141

IUPAC[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C25H29BrN2O6/c1-15(2)21(27-24(32)33-4)22(30)28-11-5-10-25(28,3)23(31)34-14-20(29)18-7-6-17-13-19(26)9-8-16(17)12-18/h6-9,12-13,15,21H,5,10-11,14H2,1-4H3,(H,27,32)/t21-,25-/m0/s1
InChIKeyMTFJCWPIBQSMCS-OFVILXPXSA-N
MW533.42 g/mol
LogP4.09
Rot. Bonds7

About [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate

[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate (PubChem CID 58316141) has the molecular formula C25H29BrN2O6 and a molecular weight of 533.42 g/mol. Its IUPAC name is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
PubChem CID58316141
Molecular FormulaC25H29BrN2O6
Molecular Weight533.42 g/mol
Exact Mass532.12
IUPAC Name[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C
InChIInChI=1S/C25H29BrN2O6/c1-15(2)21(27-24(32)33-4)22(30)28-11-5-10-25(28,3)23(31)34-14-20(29)18-7-6-17-13-19(26)9-8-16(17)12-18/h6-9,12-13,15,21H,5,10-11,14H2,1-4H3,(H,27,32)/t21-,25-/m0/s1
InChIKeyMTFJCWPIBQSMCS-OFVILXPXSA-N
XLogP4.09
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?
The IUPAC name of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate (CID 58316141) is [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?
The canonical SMILES for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate is COC(=O)N[C@H](C(=O)N1CCC[C@@]1(C)C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1)C(C)C.
What is the InChIKey of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?
The InChIKey is MTFJCWPIBQSMCS-OFVILXPXSA-N. The full InChI is InChI=1S/C25H29BrN2O6/c1-15(2)21(27-24(32)33-4)22(30)28-11-5-10-25(28,3)23(31)34-14-20(29)18-7-6-17-13-19(26)9-8-16(17)12-18/h6-9,12-13,15,21H,5,10-11,14H2,1-4H3,(H,27,32)/t21-,25-/m0/s1.
What are the key properties of [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate?
[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate has a molecular weight of 533.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-bromonaphthalen-2-yl)-2-oxoethyl] (2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 58316141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).