(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one

C18H33N3O2 — CID 142847813

IUPAC(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one
SMILESC=C(N[C@H](C(=O)N1CCC[C@H]1C(C)=O)C(C)C)[C@H](C)NC(C)C
InChIInChI=1S/C18H33N3O2/c1-11(2)17(20-14(6)13(5)19-12(3)4)18(23)21-10-8-9-16(21)15(7)22/h11-13,16-17,19-20H,6,8-10H2,1-5,7H3/t13-,16-,17-/m0/s1
InChIKeyZXHNTDWOYLWDIN-JQFCIGGWSA-N
MW323.48 g/mol
LogP2.08
Rot. Bonds8

About (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one

(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one (PubChem CID 142847813) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one
PubChem CID142847813
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one
SMILESC=C(N[C@H](C(=O)N1CCC[C@H]1C(C)=O)C(C)C)[C@H](C)NC(C)C
InChIInChI=1S/C18H33N3O2/c1-11(2)17(20-14(6)13(5)19-12(3)4)18(23)21-10-8-9-16(21)15(7)22/h11-13,16-17,19-20H,6,8-10H2,1-5,7H3/t13-,16-,17-/m0/s1
InChIKeyZXHNTDWOYLWDIN-JQFCIGGWSA-N
XLogP2.08
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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(2S)-2-[(4S)-2-methylidene-4-(2-oxopropyl)pyrrolidin-1-yl]butanamide
CID 68090928
(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3,3-dimethyl-2-[[(3S)-3-(methylamino)but-1-en-2-yl]amino]butan-1-one
CID 68275098
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(2S)-2-[[(2R)-2-[[(3S)-3-[[(2S)-2-[[(3S)-3,4-dimethylpent-1-en-2-yl]-methylamino]propanoyl]amino]but-1-en-2-yl]amino]propanoyl]-methylamino]-N,4-dimethyl-N-[(3S)-5-methyl-2-oxohexan-3-yl]pentanamide
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CID 142109829

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one?
The IUPAC name of (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one (CID 142847813) is (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one.
What is the SMILES notation for (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one?
The canonical SMILES for (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one is C=C(N[C@H](C(=O)N1CCC[C@H]1C(C)=O)C(C)C)[C@H](C)NC(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one?
The InChIKey is ZXHNTDWOYLWDIN-JQFCIGGWSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-11(2)17(20-14(6)13(5)19-12(3)4)18(23)21-10-8-9-16(21)15(7)22/h11-13,16-17,19-20H,6,8-10H2,1-5,7H3/t13-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one?
(2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one has a molecular weight of 323.48 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetylpyrrolidin-1-yl]-3-methyl-2-[[(3S)-3-(propan-2-ylamino)but-1-en-2-yl]amino]butan-1-one is sourced from PubChem (CID 142847813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).