(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

C25H39N5O3 — CID 174258541

IUPAC(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1[C@@H](O)NCc1ccc(-c2ccnn2C)cc1)C(C)(C)C
InChIInChI=1S/C25H39N5O3/c1-16(2)28-22(25(3,4)5)24(33)30-15-19(31)13-21(30)23(32)26-14-17-7-9-18(10-8-17)20-11-12-27-29(20)6/h7-12,16,19,21-23,26,28,31-32H,13-15H2,1-6H3/t19-,21+,22-,23-/m1/s1
InChIKeyHGXASOWVMOUUEV-CWKRKGSWSA-N
MW457.62 g/mol
LogP1.87
Rot. Bonds8

About (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one

(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (PubChem CID 174258541) has the molecular formula C25H39N5O3 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
PubChem CID174258541
Molecular FormulaC25H39N5O3
Molecular Weight457.62 g/mol
Exact Mass457.31
IUPAC Name(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one
SMILESCC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1[C@@H](O)NCc1ccc(-c2ccnn2C)cc1)C(C)(C)C
InChIInChI=1S/C25H39N5O3/c1-16(2)28-22(25(3,4)5)24(33)30-15-19(31)13-21(30)23(32)26-14-17-7-9-18(10-8-17)20-11-12-27-29(20)6/h7-12,16,19,21-23,26,28,31-32H,13-15H2,1-6H3/t19-,21+,22-,23-/m1/s1
InChIKeyHGXASOWVMOUUEV-CWKRKGSWSA-N
XLogP1.87
TPSA102.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-1-[(2S)-3,3-dimethyl-2-(sulfanylamino)butanoyl]-4-hydroxy-N-[[4-(2-methylpyrazol-3-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 145127261
10-[[1-[(4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-10-oxodecanoic acid
CID 163374017
[(2S)-1-[(2S,4R)-4-hydroxy-2-[hydroxy-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-1-oxopropan-2-yl] acetate
CID 134579991
tert-butyl (2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 166035333
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[[4-(1-methylpyrrol-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-N-[[4-(4-methyl-1,3-oxazol-5-yl)phenyl]methyl]-1-[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]pyrrolidine-2-carboxamide;(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(propan-2-ylamino)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 160788601
(2S,4R)-1-[(2S)-2-[(3-cyclohexyl-1-hydroxypropyl)amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 139475076
(2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1S)-1-[4-(2-methylpyrazol-3-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 158999580
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(2-methylbutanoylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 148569293
(4R)-1-[(2S)-3,3-dimethyl-2-(propan-2-ylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 164992764
(4R)-1-[(2S)-2-(tert-butylamino)-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166016717
[(2S)-1-[(4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 139433243
(2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-N-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156557958

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The IUPAC name of (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one (CID 174258541) is (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The canonical SMILES for (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is CC(C)N[C@H](C(=O)N1C[C@H](O)C[C@H]1[C@@H](O)NCc1ccc(-c2ccnn2C)cc1)C(C)(C)C.
What is the InChIKey of (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
The InChIKey is HGXASOWVMOUUEV-CWKRKGSWSA-N. The full InChI is InChI=1S/C25H39N5O3/c1-16(2)28-22(25(3,4)5)24(33)30-15-19(31)13-21(30)23(32)26-14-17-7-9-18(10-8-17)20-11-12-27-29(20)6/h7-12,16,19,21-23,26,28,31-32H,13-15H2,1-6H3/t19-,21+,22-,23-/m1/s1.
What are the key properties of (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one?
(2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one has a molecular weight of 457.62 g/mol, XLogP of 1.87, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,4R)-4-hydroxy-2-[(R)-hydroxy-[[4-(2-methylpyrazol-3-yl)phenyl]methylamino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-2-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 174258541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).