(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide

C21H29F2N5O4 — CID 11865818

IUPAC(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H29F2N5O4/c1-21(2,3)10-17(30)28-8-7-15(18(28)19(31)27(4)11-16(24)29)26-20(32)25-14-6-5-12(22)9-13(14)23/h5-6,9,15,18H,7-8,10-11H2,1-4H3,(H2,24,29)(H2,25,26,32)/t15-,18-/m0/s1
InChIKeyOCLPULSGFYTMNO-YJBOKZPZSA-N
MW453.49 g/mol
LogP1.44
Rot. Bonds6

About (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide

(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 11865818) has the molecular formula C21H29F2N5O4 and a molecular weight of 453.49 g/mol. Its IUPAC name is (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID11865818
Molecular FormulaC21H29F2N5O4
Molecular Weight453.49 g/mol
Exact Mass453.22
IUPAC Name(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCN(CC(N)=O)C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C
InChIInChI=1S/C21H29F2N5O4/c1-21(2,3)10-17(30)28-8-7-15(18(28)19(31)27(4)11-16(24)29)26-20(32)25-14-6-5-12(22)9-13(14)23/h5-6,9,15,18H,7-8,10-11H2,1-4H3,(H2,24,29)(H2,25,26,32)/t15-,18-/m0/s1
InChIKeyOCLPULSGFYTMNO-YJBOKZPZSA-N
XLogP1.44
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide (CID 11865818) is (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is CN(CC(N)=O)C(=O)[C@@H]1[C@@H](NC(=O)Nc2ccc(F)cc2F)CCN1C(=O)CC(C)(C)C.
What is the InChIKey of (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is OCLPULSGFYTMNO-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H29F2N5O4/c1-21(2,3)10-17(30)28-8-7-15(18(28)19(31)27(4)11-16(24)29)26-20(32)25-14-6-5-12(22)9-13(14)23/h5-6,9,15,18H,7-8,10-11H2,1-4H3,(H2,24,29)(H2,25,26,32)/t15-,18-/m0/s1.
What are the key properties of (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide?
(2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 453.49 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(2-amino-2-oxoethyl)-3-[(2,4-difluorophenyl)carbamoylamino]-1-(3,3-dimethylbutanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11865818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).