(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide

C19H32FN5O3 — CID 142833598

IUPAC(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESC=C(CC1CC1)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NC)C(C)(N)CF
InChIInChI=1S/C19H32FN5O3/c1-12(9-13-6-7-13)23-10-15(26)25-8-4-5-14(25)17(27)24-16(18(28)22-3)19(2,21)11-20/h13-14,16,23H,1,4-11,21H2,2-3H3,(H,22,28)(H,24,27)/t14-,16-,19?/m0/s1
InChIKeyCJIDSVKVRASUJC-QAQDEBIESA-N
MW397.50 g/mol
LogP-0.20
Rot. Bonds10

About (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide

(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide (PubChem CID 142833598) has the molecular formula C19H32FN5O3 and a molecular weight of 397.50 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide
PubChem CID142833598
Molecular FormulaC19H32FN5O3
Molecular Weight397.50 g/mol
Exact Mass397.25
IUPAC Name(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide
SMILESC=C(CC1CC1)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NC)C(C)(N)CF
InChIInChI=1S/C19H32FN5O3/c1-12(9-13-6-7-13)23-10-15(26)25-8-4-5-14(25)17(27)24-16(18(28)22-3)19(2,21)11-20/h13-14,16,23H,1,4-11,21H2,2-3H3,(H,22,28)(H,24,27)/t14-,16-,19?/m0/s1
InChIKeyCJIDSVKVRASUJC-QAQDEBIESA-N
XLogP-0.20
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 5-0.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide (CID 142833598) is (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide is C=C(CC1CC1)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)NC)C(C)(N)CF.
What is the InChIKey of (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is CJIDSVKVRASUJC-QAQDEBIESA-N. The full InChI is InChI=1S/C19H32FN5O3/c1-12(9-13-6-7-13)23-10-15(26)25-8-4-5-14(25)17(27)24-16(18(28)22-3)19(2,21)11-20/h13-14,16,23H,1,4-11,21H2,2-3H3,(H,22,28)(H,24,27)/t14-,16-,19?/m0/s1.
What are the key properties of (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide?
(2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of -0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-amino-4-fluoro-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-1-[2-(3-cyclopropylprop-1-en-2-ylamino)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142833598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).