methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate

C29H37N3O6 — CID 142641996

IUPACmethyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37N3O6/c1-29(2,3)38-28(36)31-25(24(20-12-7-5-8-13-20)21-14-9-6-10-15-21)27(35)32-19-11-16-22(32)26(34)30-18-17-23(33)37-4/h5-10,12-15,22,24-25H,11,16-19H2,1-4H3,(H,30,34)(H,31,36)/t22-,25+/m0/s1
InChIKeyDKTKQKLWPLLDHY-WIOPSUGQSA-N
MW523.63 g/mol
LogP3.38
Rot. Bonds9

About methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate

methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 142641996) has the molecular formula C29H37N3O6 and a molecular weight of 523.63 g/mol. Its IUPAC name is methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID142641996
Molecular FormulaC29H37N3O6
Molecular Weight523.63 g/mol
Exact Mass523.27
IUPAC Namemethyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate
SMILESCOC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H37N3O6/c1-29(2,3)38-28(36)31-25(24(20-12-7-5-8-13-20)21-14-9-6-10-15-21)27(35)32-19-11-16-22(32)26(34)30-18-17-23(33)37-4/h5-10,12-15,22,24-25H,11,16-19H2,1-4H3,(H,30,34)(H,31,36)/t22-,25+/m0/s1
InChIKeyDKTKQKLWPLLDHY-WIOPSUGQSA-N
XLogP3.38
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.63
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[[(2S)-1-[(2R)-2-(methanesulfonamido)-3,3-diphenylpropanoyl]piperidine-2-carbonyl]amino]butanoate
CID 142641995
(2S)-1-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 132993186
methyl N-[(2R)-1-[(2S)-2-[(5-cyanothiophen-2-yl)methylcarbamoyl]pyrrolidin-1-yl]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
CID 10962348
tert-butyl N-[(2S)-1-[(2S)-2-(benzylcarbamoyl)pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10599699
methyl (10E)-10-amino-10-(4-methoxy-2,3,6-trimethylphenyl)sulfonylimino-5-[[(2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxodecanoate
CID 10260071
tert-butyl N-[4-[[(2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butyl]carbamate
CID 70059423
tert-butyl 2-(3-phenylbutylcarbamoyl)pyrrolidine-1-carboxylate
CID 110607489
benzyl 2-[[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]acetate
CID 23278389
tert-butyl N-[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 101499667
methyl 2-hydroxy-3-[[(2S)-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]-4-phenylbutanoate
CID 70062022
(2S)-N-[3-(diaminomethylideneamino)-3-oxopropyl]-1-[(2R)-2-(ethylsulfonylamino)-3,3-diphenylpropanoyl]pyrrolidine-2-carboxamide
CID 146029939
benzyl (2R)-4-methyl-2-[[2-[[(2S)-1-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]pentanoate
CID 175914456

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate (CID 142641996) is methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate is COC(=O)CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OC(C)(C)C)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is DKTKQKLWPLLDHY-WIOPSUGQSA-N. The full InChI is InChI=1S/C29H37N3O6/c1-29(2,3)38-28(36)31-25(24(20-12-7-5-8-13-20)21-14-9-6-10-15-21)27(35)32-19-11-16-22(32)26(34)30-18-17-23(33)37-4/h5-10,12-15,22,24-25H,11,16-19H2,1-4H3,(H,30,34)(H,31,36)/t22-,25+/m0/s1.
What are the key properties of methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate?
methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 523.63 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-1-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 142641996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).