(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

C18H29N3O4 — CID 54517568

IUPAC(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC(=O)CC1(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H29N3O4/c1-10(2)14(17(25)21-7-5-6-13(21)15(19)23)20-16(24)12-8-11(22)9-18(12,3)4/h10,12-14H,5-9H2,1-4H3,(H2,19,23)(H,20,24)/t12?,13-,14-/m0/s1
InChIKeyYNLSQWPGDGDPKC-TTZKSVMKSA-N
MW351.45 g/mol
LogP0.61
Rot. Bonds5

About (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 54517568) has the molecular formula C18H29N3O4 and a molecular weight of 351.45 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
PubChem CID54517568
Molecular FormulaC18H29N3O4
Molecular Weight351.45 g/mol
Exact Mass351.22
IUPAC Name(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CC(=O)CC1(C)C)C(=O)N1CCC[C@H]1C(N)=O
InChIInChI=1S/C18H29N3O4/c1-10(2)14(17(25)21-7-5-6-13(21)15(19)23)20-16(24)12-8-11(22)9-18(12,3)4/h10,12-14H,5-9H2,1-4H3,(H2,19,23)(H,20,24)/t12?,13-,14-/m0/s1
InChIKeyYNLSQWPGDGDPKC-TTZKSVMKSA-N
XLogP0.61
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7031930
1-[2-amino-3-(4-hydroxyphenyl)propanoyl]-N-[1-(2-carbamoylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
CID 14607693
(2S)-1-[(2S,3R)-2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]pyrrolidine-2-carboxamide
CID 175780642
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carboxamide
CID 61148979
(2S)-1-[2-(carbamoylamino)-3-methylbutanoyl]piperidine-2-carboxylic acid
CID 66263553
1-(2,3,3-trimethylbutanoyl)pyrrolidine-2-carboxamide
CID 123334785
tert-butyl N-[(2R)-1-[(2S)-2-[[(2R,3R)-1-amino-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 7289321
(2S)-1-[(2S)-2,3-dimethylbutanoyl]-N-[(3S)-2-methyl-4-oxopentan-3-yl]pyrrolidine-2-carboxamide
CID 163895120
1-[(2S)-3-methyl-2-(trifluoromethylsulfonylamino)butanoyl]piperidine-2-carboxamide
CID 175883803
(2S)-1-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
CID 10790173
1-[2-[[1-(2-amino-3-sulfanylpropanoyl)pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylic acid
CID 18260465

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide (CID 54517568) is (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)C1CC(=O)CC1(C)C)C(=O)N1CCC[C@H]1C(N)=O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
The InChIKey is YNLSQWPGDGDPKC-TTZKSVMKSA-N. The full InChI is InChI=1S/C18H29N3O4/c1-10(2)14(17(25)21-7-5-6-13(21)15(19)23)20-16(24)12-8-11(22)9-18(12,3)4/h10,12-14H,5-9H2,1-4H3,(H2,19,23)(H,20,24)/t12?,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2,2-dimethyl-4-oxocyclopentanecarbonyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 54517568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).