methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate

C19H33N3O7 — CID 122580611

IUPACmethyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C19H33N3O7/c1-7-11(2)15(21-18(27)29-19(3,4)5)16(25)20-9-14(24)22-10-12(23)8-13(22)17(26)28-6/h11-13,15,23H,7-10H2,1-6H3,(H,20,25)(H,21,27)/t11-,12+,13-,15-/m0/s1
InChIKeySTSLHYKKOYYCBP-XFMPKHEZSA-N
MW415.49 g/mol
LogP0.18
Rot. Bonds7

About methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 122580611) has the molecular formula C19H33N3O7 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
PubChem CID122580611
Molecular FormulaC19H33N3O7
Molecular Weight415.49 g/mol
Exact Mass415.23
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC
InChIInChI=1S/C19H33N3O7/c1-7-11(2)15(21-18(27)29-19(3,4)5)16(25)20-9-14(24)22-10-12(23)8-13(22)17(26)28-6/h11-13,15,23H,7-10H2,1-6H3,(H,20,25)(H,21,27)/t11-,12+,13-,15-/m0/s1
InChIKeySTSLHYKKOYYCBP-XFMPKHEZSA-N
XLogP0.18
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
CID 122580568
methyl (4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 69048853
4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 122580543
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
methyl 1-[(2S,3R)-3,7-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89287752
methyl 1-[3,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 123895940
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
methyl (2S,4S)-4-hydroxy-1-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]pyrrolidine-2-carboxylate
CID 130286037
methyl (2S,4S)-4-hydroxy-1-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate;methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 158218697
tert-butyl N-[2-[(2R,4S)-4-hydroxy-2-methylpyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 143329845
tert-butyl N-[1-(2-methoxyethylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 110407612

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate (CID 122580611) is methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](O)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is STSLHYKKOYYCBP-XFMPKHEZSA-N. The full InChI is InChI=1S/C19H33N3O7/c1-7-11(2)15(21-18(27)29-19(3,4)5)16(25)20-9-14(24)22-10-12(23)8-13(22)17(26)28-6/h11-13,15,23H,7-10H2,1-6H3,(H,20,25)(H,21,27)/t11-,12+,13-,15-/m0/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 0.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 122580611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).