methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

C44H51N3O6S — CID 15351808

IUPACmethyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@]1(CCSC)[C@H](c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H51N3O6S/c1-52-41(49)39(25-15-16-28-45-43(51)53-32-33-17-7-3-8-18-33)46-42(50)44(27-30-54-2)38(36-23-13-6-14-24-36)26-29-47(44)40(48)31-37(34-19-9-4-10-20-34)35-21-11-5-12-22-35/h3-14,17-24,37-39H,15-16,25-32H2,1-2H3,(H,45,51)(H,46,50)/t38-,39-,44+/m0/s1
InChIKeyYKEQEGDFCADLFS-WVSZGQIDSA-N
MW749.97 g/mol
LogP7.47
Rot. Bonds18

About methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate

methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (PubChem CID 15351808) has the molecular formula C44H51N3O6S and a molecular weight of 749.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
PubChem CID15351808
Molecular FormulaC44H51N3O6S
Molecular Weight749.97 g/mol
Exact Mass749.35
IUPAC Namemethyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
SMILESCOC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@]1(CCSC)[C@H](c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1
InChIInChI=1S/C44H51N3O6S/c1-52-41(49)39(25-15-16-28-45-43(51)53-32-33-17-7-3-8-18-33)46-42(50)44(27-30-54-2)38(36-23-13-6-14-24-36)26-29-47(44)40(48)31-37(34-19-9-4-10-20-34)35-21-11-5-12-22-35/h3-14,17-24,37-39H,15-16,25-32H2,1-2H3,(H,45,51)(H,46,50)/t38-,39-,44+/m0/s1
InChIKeyYKEQEGDFCADLFS-WVSZGQIDSA-N
XLogP7.47
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.97
LogP ≤ 57.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate with MolForge

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Related Compounds

methyl (2S)-2-[(4S,5R)-1-(3,3-diphenylpropanoyl)-6-oxo-4-phenyl-1,7-diazaspiro[4.4]nonan-7-yl]-6-(phenylmethoxycarbonylamino)hexanoate
CID 100914407
(2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 50913869
methyl (2S)-2-[[(2S)-2-amino-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11991078
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl (2R)-2-(chloroamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 170067550
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl (2S)-2-[[(2S)-1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 151371977
tert-butyl (2S)-2-[[1-methoxy-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 154944907
methyl (2S)-6-(phenylmethoxycarbonylamino)-2-[(2-phenyl-2-trimethylsilylethoxy)carbonylamino]hexanoate
CID 102375372
methyl (2S)-2-(tert-butylcarbamoylamino)-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316723
methyl (2S)-2-[(2-methoxy-2-oxoethyl)carbamoylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 53316725
methyl (2S)-2-[[(2S)-2-amino-3-phenylmethoxypropanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 10672089

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The IUPAC name of methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate (CID 15351808) is methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The canonical SMILES for methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is COC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)[C@@]1(CCSC)[C@H](c2ccccc2)CCN1C(=O)CC(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
The InChIKey is YKEQEGDFCADLFS-WVSZGQIDSA-N. The full InChI is InChI=1S/C44H51N3O6S/c1-52-41(49)39(25-15-16-28-45-43(51)53-32-33-17-7-3-8-18-33)46-42(50)44(27-30-54-2)38(36-23-13-6-14-24-36)26-29-47(44)40(48)31-37(34-19-9-4-10-20-34)35-21-11-5-12-22-35/h3-14,17-24,37-39H,15-16,25-32H2,1-2H3,(H,45,51)(H,46,50)/t38-,39-,44+/m0/s1.
What are the key properties of methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate?
methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate has a molecular weight of 749.97 g/mol, XLogP of 7.47, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2R,3S)-1-(3,3-diphenylpropanoyl)-2-(2-methylsulfanylethyl)-3-phenylpyrrolidine-2-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 15351808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).