(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene

C38H61N5O4 — CID 161414587

IUPAC(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene
SMILESCC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc(C)cn1)C(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C18H28N4O3.C12H23NO.C8H10/c1-12(2)16(21-18(24)25-4)17(23)22-9-5-6-14(22)11-20-15-8-7-13(3)10-19-15;1-5-9(2)11(4)12(14)13-8-6-7-10(13)3;1-7-3-5-8(2)6-4-7/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20)(H,21,24);9-11H,5-8H2,1-4H3;3-6H,1-2H3/t14-,16-;9-,10+,11-;/m00./s1
InChIKeyVVXJHMXQXUVFPS-QDDKSZEQSA-N
MW651.94 g/mol
LogP7.16
Rot. Bonds9

About (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene

(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene (PubChem CID 161414587) has the molecular formula C38H61N5O4 and a molecular weight of 651.94 g/mol. Its IUPAC name is (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene.

Molecular Properties

Compound Name(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene
PubChem CID161414587
Molecular FormulaC38H61N5O4
Molecular Weight651.94 g/mol
Exact Mass651.47
IUPAC Name(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene
SMILESCC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc(C)cn1)C(C)C.Cc1ccc(C)cc1
InChIInChI=1S/C18H28N4O3.C12H23NO.C8H10/c1-12(2)16(21-18(24)25-4)17(23)22-9-5-6-14(22)11-20-15-8-7-13(3)10-19-15;1-5-9(2)11(4)12(14)13-8-6-7-10(13)3;1-7-3-5-8(2)6-4-7/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20)(H,21,24);9-11H,5-8H2,1-4H3;3-6H,1-2H3/t14-,16-;9-,10+,11-;/m00./s1
InChIKeyVVXJHMXQXUVFPS-QDDKSZEQSA-N
XLogP7.16
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.94
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(6-methyl-1,3-benzothiazol-2-yl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 123153695
tert-butyl (2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176737
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
methyl N-[(2S)-3-methyl-1-[(2S)-2-[(2-methylpropanoylamino)methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58185301
methyl N-[(2S)-1-[2-(acetamidomethyl)azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90136547
[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 154015533
[(2S)-1-[(2S)-2-[5-[4-[4-[2-[1-[(2S,3R)-4-hydroxy-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 68605348
methyl N-[(2S)-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 145019420
methyl N-[(2S,3S)-3-methyl-1-oxo-1-[(2S)-2-propan-2-ylpyrrolidin-1-yl]pentan-2-yl]carbamate
CID 58371708
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614
[(2S)-1-[(2S)-2-[5-[4-[2-(4-tert-butylphenyl)-2-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]ethyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 67497048

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene?
The IUPAC name of (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene (CID 161414587) is (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene.
What is the SMILES notation for (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene?
The canonical SMILES for (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene is CC[C@H](C)[C@H](C)C(=O)N1CCC[C@H]1C.COC(=O)N[C@H](C(=O)N1CCC[C@H]1CNc1ccc(C)cn1)C(C)C.Cc1ccc(C)cc1.
What is the InChIKey of (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene?
The InChIKey is VVXJHMXQXUVFPS-QDDKSZEQSA-N. The full InChI is InChI=1S/C18H28N4O3.C12H23NO.C8H10/c1-12(2)16(21-18(24)25-4)17(23)22-9-5-6-14(22)11-20-15-8-7-13(3)10-19-15;1-5-9(2)11(4)12(14)13-8-6-7-10(13)3;1-7-3-5-8(2)6-4-7/h7-8,10,12,14,16H,5-6,9,11H2,1-4H3,(H,19,20)(H,21,24);9-11H,5-8H2,1-4H3;3-6H,1-2H3/t14-,16-;9-,10+,11-;/m00./s1.
What are the key properties of (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene?
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene has a molecular weight of 651.94 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;1,4-xylene is sourced from PubChem (CID 161414587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).