[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate

C22H33N3O4S — CID 162533352

IUPAC[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate
SMILESCSC[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](C[C@H](C)CCc1ccccc1)OC(N)=O
InChIInChI=1S/C22H33N3O4S/c1-15(8-9-16-6-4-3-5-7-16)12-19(29-22(23)28)21(27)25-18(14-30-2)13-17-10-11-24-20(17)26/h3-7,15,17-19H,8-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,17-,18-,19-/m1/s1
InChIKeyHTDDSNVYQOMDQZ-NXWXRZEISA-N
MW435.59 g/mol
LogP2.48
Rot. Bonds12

About [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate

[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate (PubChem CID 162533352) has the molecular formula C22H33N3O4S and a molecular weight of 435.59 g/mol. Its IUPAC name is [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate.

Molecular Properties

Compound Name[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate
PubChem CID162533352
Molecular FormulaC22H33N3O4S
Molecular Weight435.59 g/mol
Exact Mass435.22
IUPAC Name[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate
SMILESCSC[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](C[C@H](C)CCc1ccccc1)OC(N)=O
InChIInChI=1S/C22H33N3O4S/c1-15(8-9-16-6-4-3-5-7-16)12-19(29-22(23)28)21(27)25-18(14-30-2)13-17-10-11-24-20(17)26/h3-7,15,17-19H,8-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,17-,18-,19-/m1/s1
InChIKeyHTDDSNVYQOMDQZ-NXWXRZEISA-N
XLogP2.48
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate with MolForge

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Related Compounds

[(2R,4R)-4-methyl-1-oxo-1-[[(2R)-1-[(3R)-2-oxopyrrolidin-3-yl]-3-(2-sulfamoylethylamino)propan-2-yl]amino]-6-phenylhexan-2-yl] carbamate
CID 162533349
[(2S)-1-[[(2S)-4-(cyclopropylamino)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl] carbamate
CID 175380256
[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl] N-(1,1-difluoro-3-methylbutan-2-yl)carbamate
CID 167455372
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
(3-methyl-1-phenylbutan-2-yl) N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 156883711
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623
methyl (2S)-2-[[(2S)-3-cyclopropyl-2-(3-phenylpropanoylamino)propanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 164532081
[(2S)-4-[methyl(phenyl)phosphoryl]oxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl] carbamate
CID 175537617
[(2S)-5-oxo-1-(2-phenylethyl)pyrrolidin-2-yl]methyl N-[(2S)-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 171715973
benzyl N-[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 155804576
[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propylidene]oxidanium
CID 155907150
methyl (2S)-3-[(3S)-2-oxopyrrolidin-3-yl]-2-[[(2S)-3-phenyl-2-(3-phenylpropoxycarbonylamino)propanoyl]amino]propanoate
CID 167455829

Frequently Asked Questions

What is the IUPAC name of [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate?
The IUPAC name of [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate (CID 162533352) is [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate.
What is the SMILES notation for [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate?
The canonical SMILES for [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate is CSC[C@@H](C[C@H]1CCNC1=O)NC(=O)[C@@H](C[C@H](C)CCc1ccccc1)OC(N)=O.
What is the InChIKey of [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate?
The InChIKey is HTDDSNVYQOMDQZ-NXWXRZEISA-N. The full InChI is InChI=1S/C22H33N3O4S/c1-15(8-9-16-6-4-3-5-7-16)12-19(29-22(23)28)21(27)25-18(14-30-2)13-17-10-11-24-20(17)26/h3-7,15,17-19H,8-14H2,1-2H3,(H2,23,28)(H,24,26)(H,25,27)/t15-,17-,18-,19-/m1/s1.
What are the key properties of [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate?
[(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate has a molecular weight of 435.59 g/mol, XLogP of 2.48, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R)-4-methyl-1-[[(2R)-1-methylsulfanyl-3-[(3R)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]-1-oxo-6-phenylhexan-2-yl] carbamate is sourced from PubChem (CID 162533352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).