(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide

C20H33N5O3 — CID 162396373

IUPAC(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CN1CCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H33N5O3/c1-20(2,3)11-16(24-17(26)13-25-8-4-5-9-25)19(28)23-15(12-21)10-14-6-7-22-18(14)27/h14-16H,4-11,13H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14-,15-,16-/m0/s1
InChIKeyPJWRDLQOAQQXBW-JYJNAYRXSA-N
MW391.52 g/mol
LogP0.54
Rot. Bonds8

About (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide

(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide (PubChem CID 162396373) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide
PubChem CID162396373
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide
SMILESCC(C)(C)C[C@H](NC(=O)CN1CCCC1)C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIInChI=1S/C20H33N5O3/c1-20(2,3)11-16(24-17(26)13-25-8-4-5-9-25)19(28)23-15(12-21)10-14-6-7-22-18(14)27/h14-16H,4-11,13H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14-,15-,16-/m0/s1
InChIKeyPJWRDLQOAQQXBW-JYJNAYRXSA-N
XLogP0.54
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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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]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide?
The IUPAC name of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide (CID 162396373) is (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide.
What is the SMILES notation for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide?
The canonical SMILES for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide is CC(C)(C)C[C@H](NC(=O)CN1CCCC1)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]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide?
The InChIKey is PJWRDLQOAQQXBW-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-20(2,3)11-16(24-17(26)13-25-8-4-5-9-25)19(28)23-15(12-21)10-14-6-7-22-18(14)27/h14-16H,4-11,13H2,1-3H3,(H,22,27)(H,23,28)(H,24,26)/t14-,15-,16-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide?
(2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide has a molecular weight of 391.52 g/mol, XLogP of 0.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4,4-dimethyl-2-[(2-pyrrolidin-1-ylacetyl)amino]pentanamide is sourced from PubChem (CID 162396373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).