methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

C24H30N2O4 — CID 58185272

IUPACmethyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Cc2ccc3cc(C)ccc3c2)C1)C(C)C
InChIInChI=1S/C24H30N2O4/c1-15(2)22(25-24(29)30-4)23(28)26-10-9-20(14-26)21(27)13-17-6-8-18-11-16(3)5-7-19(18)12-17/h5-8,11-12,15,20,22H,9-10,13-14H2,1-4H3,(H,25,29)/t20-,22-/m0/s1
InChIKeyXROFWKRWRDYGMO-UNMCSNQZSA-N
MW410.51 g/mol
LogP3.49
Rot. Bonds6

About methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (PubChem CID 58185272) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
PubChem CID58185272
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namemethyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Cc2ccc3cc(C)ccc3c2)C1)C(C)C
InChIInChI=1S/C24H30N2O4/c1-15(2)22(25-24(29)30-4)23(28)26-10-9-20(14-26)21(27)13-17-6-8-18-11-16(3)5-7-19(18)12-17/h5-8,11-12,15,20,22H,9-10,13-14H2,1-4H3,(H,25,29)/t20-,22-/m0/s1
InChIKeyXROFWKRWRDYGMO-UNMCSNQZSA-N
XLogP3.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(naphthalen-2-yl)ethyl]carbamate
CID 11523212
tert-butyl N-[(1S)-1-[(cyanomethyl)carbamoyl]-2-(naphthalen-1-yl)ethyl]carbamate
CID 11710096
(2R)-N'-hydroxy-N-[(2R)-1-(methylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]-2-(2-methylpropyl)butanediamide
CID 44310932
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257204
(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257219
2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(1S)-1-carbamoyl-2-(naphthalen-2-yl)ethyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 6481504
2-naphthalen-1-yl-N-[1-oxo-1-(4-oxopiperidin-1-yl)propan-2-yl]acetamide
CID 4876341
N-[1-(ethylamino)-1,2-dioxopentan-3-yl]-4-methyl-2-[(2-naphthalen-1-ylacetyl)amino]pentanamide
CID 44353589
cyclo[1Nal-bAla(3S-iBu)-Ala-Aoda]
CID 44598536
N-[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]-2-naphthalen-1-ylacetamide
CID 73356494
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 162662093
(2S)-N-[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]-methylamino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 162671004

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate (CID 58185272) is methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)Cc2ccc3cc(C)ccc3c2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
The InChIKey is XROFWKRWRDYGMO-UNMCSNQZSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-15(2)22(25-24(29)30-4)23(28)26-10-9-20(14-26)21(27)13-17-6-8-18-11-16(3)5-7-19(18)12-17/h5-8,11-12,15,20,22H,9-10,13-14H2,1-4H3,(H,25,29)/t20-,22-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-[(3S)-3-[2-(6-methylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).