methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

C28H38N2O4S — CID 59953362

IUPACmethyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@@H]1CC(OC)CN1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C28H38N2O4S/c1-6-21-16-22(33-3)18-30(21)17-20-11-12-24(25(15-20)23-10-8-7-9-19(23)2)27(31)29-26(13-14-35-5)28(32)34-4/h7-12,15,21-22,26H,6,13-14,16-18H2,1-5H3,(H,29,31)/t21-,22?,26+/m1/s1
InChIKeyNMBHHVYCGHUOOS-MXXUUHNBSA-N
MW498.69 g/mol
LogP4.69
Rot. Bonds11

About methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate

methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (PubChem CID 59953362) has the molecular formula C28H38N2O4S and a molecular weight of 498.69 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
PubChem CID59953362
Molecular FormulaC28H38N2O4S
Molecular Weight498.69 g/mol
Exact Mass498.26
IUPAC Namemethyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
SMILESCC[C@@H]1CC(OC)CN1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1
InChIInChI=1S/C28H38N2O4S/c1-6-21-16-22(33-3)18-30(21)17-20-11-12-24(25(15-20)23-10-8-7-9-19(23)2)27(31)29-26(13-14-35-5)28(32)34-4/h7-12,15,21-22,26H,6,13-14,16-18H2,1-5H3,(H,29,31)/t21-,22?,26+/m1/s1
InChIKeyNMBHHVYCGHUOOS-MXXUUHNBSA-N
XLogP4.69
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.69
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(2-ethyl-4-methoxypyrrolidin-1-yl)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20648710
methyl 2-[[4-[[4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649152
(2S)-2-[[4-[[(2R)-4-methoxy-2-(phenoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949059
(2S)-2-[[4-[[(2R)-2-(methoxymethyl)-4-phenoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59948681
(2S)-2-[[4-[[(2S,4S)-4-(cyclohexylmethoxy)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59926835
2-[[4-[[4-benzylsulfanyl-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623411
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
(2S)-2-[[4-[[(2R,4S)-2-(cyclohexyloxymethyl)-4-ethylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59949419
2-[[4-[[4-(cyclohexylmethyl)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623423
methyl 2-[[4-[[3-(cyclohexylmethoxymethyl)thiomorpholin-4-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20649151
methyl (2S)-2-[[4-[2-(butylamino)-2-oxoethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 91196680
2-[[4-[[2-(cyclohexyloxymethyl)-4-methylsulfanylpyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20623285

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate (CID 59953362) is methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is CC[C@@H]1CC(OC)CN1Cc1ccc(C(=O)N[C@@H](CCSC)C(=O)OC)c(-c2ccccc2C)c1.
What is the InChIKey of methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is NMBHHVYCGHUOOS-MXXUUHNBSA-N. The full InChI is InChI=1S/C28H38N2O4S/c1-6-21-16-22(33-3)18-30(21)17-20-11-12-24(25(15-20)23-10-8-7-9-19(23)2)27(31)29-26(13-14-35-5)28(32)34-4/h7-12,15,21-22,26H,6,13-14,16-18H2,1-5H3,(H,29,31)/t21-,22?,26+/m1/s1.
What are the key properties of methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate?
methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 498.69 g/mol, XLogP of 4.69, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[[(2R)-2-ethyl-4-methoxypyrrolidin-1-yl]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 59953362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).