(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

C38H49N7O2 — CID 58185479

IUPAC(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@@H]1CNc1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)cn1
InChIInChI=1S/C38H49N7O2/c1-23(2)25(5)36(46)44-15-7-9-32(44)21-42-38-40-19-31(20-41-38)29-12-11-28-18-30(14-13-27(28)17-29)33-22-39-35(43-33)34-10-8-16-45(34)37(47)26(6)24(3)4/h11-14,17-20,22-26,32,34H,7-10,15-16,21H2,1-6H3,(H,39,43)(H,40,41,42)/t25-,26-,32+,34-/m0/s1
InChIKeyDQBCDLNWGPXUOP-ZWNOVCQISA-N
MW635.86 g/mol
LogP7.34
Rot. Bonds10

About (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one

(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (PubChem CID 58185479) has the molecular formula C38H49N7O2 and a molecular weight of 635.86 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
PubChem CID58185479
Molecular FormulaC38H49N7O2
Molecular Weight635.86 g/mol
Exact Mass635.39
IUPAC Name(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
SMILESCC(C)[C@H](C)C(=O)N1CCC[C@@H]1CNc1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)cn1
InChIInChI=1S/C38H49N7O2/c1-23(2)25(5)36(46)44-15-7-9-32(44)21-42-38-40-19-31(20-41-38)29-12-11-28-18-30(14-13-27(28)17-29)33-22-39-35(43-33)34-10-8-16-45(34)37(47)26(6)24(3)4/h11-14,17-20,22-26,32,34H,7-10,15-16,21H2,1-6H3,(H,39,43)(H,40,41,42)/t25-,26-,32+,34-/m0/s1
InChIKeyDQBCDLNWGPXUOP-ZWNOVCQISA-N
XLogP7.34
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one with MolForge

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Related Compounds

(2S)-2,3-dimethyl-1-[(2S)-2-[[(5-methylpyrimidin-2-yl)amino]methyl]pyrrolidin-1-yl]butan-1-one;(2R)-1-[(2S)-2-[5-(6-methylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-phenylpropan-1-one
CID 161229105
methyl N-[(2S)-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)propanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 51035816
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58421370
(2S)-2,3-dimethyl-1-[(2S)-2-[5-(4-methylphenyl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-1-one;sulfane
CID 158239742
(2S)-1-[(2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-2-(methylamino)butan-1-one
CID 121258344
methyl N-[(2S)-1-[2-[5-[2-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123311310
[(3R)-3-[[[5-[6-[2-[(2S)-1-(oxane-4-carbonyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 51036839
methyl N-[(2S)-1-[(2S)-2-[5-[4-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 126543158
methyl N-[(2S)-1-[(2S)-2-[5-[6-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)butanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 134422081
2-phenyl-1-[(3R)-3-[[[5-[6-[2-[(2S)-1-(2-phenylacetyl)pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]ethanone
CID 51036231
CID 88938284
CID 88938284
tert-butyl 2-[5-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]pyrimidin-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;sulfane
CID 160957952

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The IUPAC name of (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one (CID 58185479) is (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one.
What is the SMILES notation for (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The canonical SMILES for (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is CC(C)[C@H](C)C(=O)N1CCC[C@@H]1CNc1ncc(-c2ccc3cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)cn1.
What is the InChIKey of (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
The InChIKey is DQBCDLNWGPXUOP-ZWNOVCQISA-N. The full InChI is InChI=1S/C38H49N7O2/c1-23(2)25(5)36(46)44-15-7-9-32(44)21-42-38-40-19-31(20-41-38)29-12-11-28-18-30(14-13-27(28)17-29)33-22-39-35(43-33)34-10-8-16-45(34)37(47)26(6)24(3)4/h11-14,17-20,22-26,32,34H,7-10,15-16,21H2,1-6H3,(H,39,43)(H,40,41,42)/t25-,26-,32+,34-/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one?
(2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one has a molecular weight of 635.86 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-[[[5-[6-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one is sourced from PubChem (CID 58185479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).