(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C22H33N3O6 — CID 70341968

IUPAC(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)NC[C@H](O)C(=O)N1C[C@@H](O)C(C)(C)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C22H33N3O6/c1-12(2)9-23-20(30)18-22(4,5)17(28)11-25(18)21(31)16(27)10-24-19(29)14-7-6-8-15(26)13(14)3/h6-8,12,16-18,26-28H,9-11H2,1-5H3,(H,23,30)(H,24,29)/t16-,17+,18+/m0/s1
InChIKeyUWPFPECNUQQZFC-RCCFBDPRSA-N
MW435.52 g/mol
LogP0.16
Rot. Bonds7

About (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 70341968) has the molecular formula C22H33N3O6 and a molecular weight of 435.52 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID70341968
Molecular FormulaC22H33N3O6
Molecular Weight435.52 g/mol
Exact Mass435.24
IUPAC Name(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCc1c(O)cccc1C(=O)NC[C@H](O)C(=O)N1C[C@@H](O)C(C)(C)[C@H]1C(=O)NCC(C)C
InChIInChI=1S/C22H33N3O6/c1-12(2)9-23-20(30)18-22(4,5)17(28)11-25(18)21(31)16(27)10-24-19(29)14-7-6-8-15(26)13(14)3/h6-8,12,16-18,26-28H,9-11H2,1-5H3,(H,23,30)(H,24,29)/t16-,17+,18+/m0/s1
InChIKeyUWPFPECNUQQZFC-RCCFBDPRSA-N
XLogP0.16
TPSA139.20 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S)-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide
CID 514623
N-(4-chloro-2-methylbutyl)-3-hydroxy-2-methylbenzamide
CID 82831055
2-hydroxy-N-(2-methylpropyl)benzamide
CID 22947326
5-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoic acid
CID 82826570
3-hydroxy-N-(3-hydroxypentyl)-2-methylbenzamide
CID 113342931
3-[2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]-4-phenylbutanoyl]-5,5-dimethyl-N-(3-methylbutyl)-1,3-thiazolidine-4-carboxamide
CID 10414956
3-hydroxy-2-methyl-N-[(1-methylcyclopropyl)methyl]benzamide
CID 103873632
(2S)-4,4-difluoro-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-prop-2-enylpyrrolidine-2-carboxamide
CID 70342125
N-[(1,4-dimethylpiperazin-2-yl)methyl]-3-hydroxy-2-methylbenzamide
CID 82829349
N-(4-amino-2-ethylbutyl)-3-hydroxy-2-methylbenzamide
CID 82830395
3-hydroxy-2-methyl-N-[2-(1,3-thiazol-2-yl)propyl]benzamide
CID 104583096
methyl 2-bromo-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoate
CID 103492371

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 70341968) is (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is Cc1c(O)cccc1C(=O)NC[C@H](O)C(=O)N1C[C@@H](O)C(C)(C)[C@H]1C(=O)NCC(C)C.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is UWPFPECNUQQZFC-RCCFBDPRSA-N. The full InChI is InChI=1S/C22H33N3O6/c1-12(2)9-23-20(30)18-22(4,5)17(28)11-25(18)21(31)16(27)10-24-19(29)14-7-6-8-15(26)13(14)3/h6-8,12,16-18,26-28H,9-11H2,1-5H3,(H,23,30)(H,24,29)/t16-,17+,18+/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 435.52 g/mol, XLogP of 0.16, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(2S)-2-hydroxy-3-[(3-hydroxy-2-methylbenzoyl)amino]propanoyl]-3,3-dimethyl-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 70341968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).