methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

C29H32N2O4 — CID 58566084

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccccc3)ccc2c1)C(C)C
InChIInChI=1S/C29H32N2O4/c1-19(2)27(30-29(34)35-3)28(33)31-15-7-10-25(31)26(32)17-20-11-12-24-18-23(14-13-22(24)16-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18-19,25,27H,7,10,15,17H2,1-3H3,(H,30,34)/t25-,27-/m0/s1
InChIKeyAVOFLLFBPLCDPO-BDYUSTAISA-N
MW472.59 g/mol
LogP4.99
Rot. Bonds7

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 58566084) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID58566084
Molecular FormulaC29H32N2O4
Molecular Weight472.59 g/mol
Exact Mass472.24
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccccc3)ccc2c1)C(C)C
InChIInChI=1S/C29H32N2O4/c1-19(2)27(30-29(34)35-3)28(33)31-15-7-10-25(31)26(32)17-20-11-12-24-18-23(14-13-22(24)16-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18-19,25,27H,7,10,15,17H2,1-3H3,(H,30,34)/t25-,27-/m0/s1
InChIKeyAVOFLLFBPLCDPO-BDYUSTAISA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.99
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
(2S)-N-((1R)-1-[(4-Fluorophenyl)methyl]-2-{(2S)-4-[(1S)-2-(methylamino)-1-(2-naphthalenylmethyl)-2-oxoethyl]-3-oxo-2-propyl-1-piperazinyl}-2-oxoethyl)-2-pyrrolidinecarboxamide
CID 25133210
(E)-N,5-dimethyl-5-(methylamino)-N-[(2R)-1-[methyl(2-phenylethyl)amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]hex-2-enamide
CID 10005618
(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
(2S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]-1-(2-naphthalen-1-ylacetyl)pyrrolidine-2-carboxamide
CID 146257274
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
cyclo[D-1Nal-Ile-D-Pip-Lys-D-N(Me)Phe-Pro]
CID 10056189
cyclo[D-2Nal-Ile-D-Pip-Lys-D-N(Me)Phe-Pro]
CID 10373199
{(R)-2-[(S)-2-((S)-1-Formyl-4-guanidino-butylcarbamoyl)-pyrrolidin-1-yl]-1-naphthalen-2-yl-2-oxo-ethyl}-carbamic acid tert-butyl ester
CID 10459896
(2S)-N-[(4-aminocyclohexyl)methyl]-1-(1,2,3,4-tetrahydronaphthalene-2-carbonyl)pyrrolidine-2-carboxamide
CID 10572047
(S)-1-((R)-2-Amino-3,3-diphenyl-propionyl)-pyrrolidine-2-carboxylic acid 4-aminomethyl-2,5-dimethyl-benzylamide
CID 10767215

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 58566084) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Cc1ccc2cc(-c3ccccc3)ccc2c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is AVOFLLFBPLCDPO-BDYUSTAISA-N. The full InChI is InChI=1S/C29H32N2O4/c1-19(2)27(30-29(34)35-3)28(33)31-15-7-10-25(31)26(32)17-20-11-12-24-18-23(14-13-22(24)16-20)21-8-5-4-6-9-21/h4-6,8-9,11-14,16,18-19,25,27H,7,10,15,17H2,1-3H3,(H,30,34)/t25-,27-/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 4.99, 7 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-oxo-1-[(2S)-2-[2-(6-phenylnaphthalen-2-yl)acetyl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 58566084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).