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

C25H37N3O6S — CID 122580568

IUPACmethyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C25H37N3O6S/c1-7-16(2)21(27-24(32)34-25(3,4)5)22(30)26-14-20(29)28-15-18(13-19(28)23(31)33-6)35-17-11-9-8-10-12-17/h8-12,16,18-19,21H,7,13-15H2,1-6H3,(H,26,30)(H,27,32)/t16-,18+,19-,21-/m0/s1
InChIKeyBJYOTACAIOACQB-KRQVXIAISA-N
MW507.65 g/mol
LogP2.98
Rot. Bonds9

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

methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate (PubChem CID 122580568) has the molecular formula C25H37N3O6S and a molecular weight of 507.65 g/mol. Its IUPAC name is methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
PubChem CID122580568
Molecular FormulaC25H37N3O6S
Molecular Weight507.65 g/mol
Exact Mass507.24
IUPAC Namemethyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)OC
InChIInChI=1S/C25H37N3O6S/c1-7-16(2)21(27-24(32)34-25(3,4)5)22(30)26-14-20(29)28-15-18(13-19(28)23(31)33-6)35-17-11-9-8-10-12-17/h8-12,16,18-19,21H,7,13-15H2,1-6H3,(H,26,30)(H,27,32)/t16-,18+,19-,21-/m0/s1
InChIKeyBJYOTACAIOACQB-KRQVXIAISA-N
XLogP2.98
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.65
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

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
4-cyclohexyl-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 122580543
1-O-tert-butyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfanylpyrrolidine-1,2-dicarboxylate
CID 58003796
methyl 4-benzamido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate;hydrochloride
CID 68515378
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-2,3-dihydropyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 130275852
tert-butyl N-[(2S,3S)-3-methyl-1-oxo-1-phenylpentan-2-yl]carbamate
CID 11098288
ethyl 2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetate
CID 12807306
methyl 4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 174279301
2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoic acid
CID 14256958
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxopentan-2-yl]carbamate
CID 76787165
methyl 2-[[2-[2-hydroxyethyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-2-phenylacetyl]amino]acetate
CID 18022507

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate (CID 122580568) is methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)NCC(=O)N1C[C@H](Sc2ccccc2)C[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate?
The InChIKey is BJYOTACAIOACQB-KRQVXIAISA-N. The full InChI is InChI=1S/C25H37N3O6S/c1-7-16(2)21(27-24(32)34-25(3,4)5)22(30)26-14-20(29)28-15-18(13-19(28)23(31)33-6)35-17-11-9-8-10-12-17/h8-12,16,18-19,21H,7,13-15H2,1-6H3,(H,26,30)(H,27,32)/t16-,18+,19-,21-/m0/s1.
What are the key properties of methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate?
methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate has a molecular weight of 507.65 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-1-[2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]acetyl]-4-phenylsulfanylpyrrolidine-2-carboxylate is sourced from PubChem (CID 122580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).