3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide

C23H32N4O4 — CID 44565536

IUPAC3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIInChI=1S/C23H32N4O4/c1-23(2,25-14-22(29)27-9-5-6-16(27)13-24)12-21(28)26-18-11-17(18)15-7-8-19(30-3)20(10-15)31-4/h7-8,10,16-18,25H,5-6,9,11-12,14H2,1-4H3,(H,26,28)/t16-,17+,18-/m0/s1
InChIKeyABIMHEGUHGJRNG-KSZLIROESA-N
MW428.53 g/mol
LogP1.95
Rot. Bonds9

About 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide

3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide (PubChem CID 44565536) has the molecular formula C23H32N4O4 and a molecular weight of 428.53 g/mol. Its IUPAC name is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide
PubChem CID44565536
Molecular FormulaC23H32N4O4
Molecular Weight428.53 g/mol
Exact Mass428.24
IUPAC Name3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide
SMILESCOc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC
InChIInChI=1S/C23H32N4O4/c1-23(2,25-14-22(29)27-9-5-6-16(27)13-24)12-21(28)26-18-11-17(18)15-7-8-19(30-3)20(10-15)31-4/h7-8,10,16-18,25H,5-6,9,11-12,14H2,1-4H3,(H,26,28)/t16-,17+,18-/m0/s1
InChIKeyABIMHEGUHGJRNG-KSZLIROESA-N
XLogP1.95
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The IUPAC name of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide (CID 44565536) is 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide.
What is the SMILES notation for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The canonical SMILES for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide is COc1ccc([C@H]2C[C@@H]2NC(=O)CC(C)(C)NCC(=O)N2CCC[C@H]2C#N)cc1OC.
What is the InChIKey of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide?
The InChIKey is ABIMHEGUHGJRNG-KSZLIROESA-N. The full InChI is InChI=1S/C23H32N4O4/c1-23(2,25-14-22(29)27-9-5-6-16(27)13-24)12-21(28)26-18-11-17(18)15-7-8-19(30-3)20(10-15)31-4/h7-8,10,16-18,25H,5-6,9,11-12,14H2,1-4H3,(H,26,28)/t16-,17+,18-/m0/s1.
What are the key properties of 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide?
3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide has a molecular weight of 428.53 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]-N-[(1S,2R)-2-(3,4-dimethoxyphenyl)cyclopropyl]-3-methylbutanamide is sourced from PubChem (CID 44565536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).