(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide

C20H30F2N4O3 — CID 162396381

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CC1CC(F)(F)C1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H30F2N4O3/c1-19(2,3)10-15(26-16(27)6-12-8-20(21,22)9-12)18(29)25-14(11-23)7-13-4-5-24-17(13)28/h12-15H,4-10H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyFNMVXLLBGRHAGL-KKUMJFAQSA-N
MW412.48 g/mol
LogP1.88
Rot. Bonds8

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide (PubChem CID 162396381) has the molecular formula C20H30F2N4O3 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide
PubChem CID162396381
Molecular FormulaC20H30F2N4O3
Molecular Weight412.48 g/mol
Exact Mass412.23
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CC1CC(F)(F)C1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H30F2N4O3/c1-19(2,3)10-15(26-16(27)6-12-8-20(21,22)9-12)18(29)25-14(11-23)7-13-4-5-24-17(13)28/h12-15H,4-10H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t13-,14-,15-/m0/s1
InChIKeyFNMVXLLBGRHAGL-KKUMJFAQSA-N
XLogP1.88
TPSA111.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide (CID 162396381) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide is CC(C)(C)C[C@H](NC(=O)CC1CC(F)(F)C1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O.
What is the InChIKey of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide?
The InChIKey is FNMVXLLBGRHAGL-KKUMJFAQSA-N. The full InChI is InChI=1S/C20H30F2N4O3/c1-19(2,3)10-15(26-16(27)6-12-8-20(21,22)9-12)18(29)25-14(11-23)7-13-4-5-24-17(13)28/h12-15H,4-10H2,1-3H3,(H,24,28)(H,25,29)(H,26,27)/t13-,14-,15-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide has a molecular weight of 412.48 g/mol, XLogP of 1.88, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-2-[[2-(3,3-difluorocyclobutyl)acetyl]amino]-4,4-dimethylpentanamide is sourced from PubChem (CID 162396381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).