1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C18H29F5N4O5 — CID 134297643

IUPAC1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCOC[C@H](N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H29F5N4O5/c1-9(2)12(13(28)18(22,23)16(31)25-8-17(19,20)21)26-14(29)11-5-4-6-27(11)15(30)10(24)7-32-3/h9-13,28H,4-8,24H2,1-3H3,(H,25,31)(H,26,29)/t10-,11?,12?,13?/m0/s1
InChIKeyRGGZMICAXRFIPB-DCNVRKPOSA-N
MW476.44 g/mol
LogP-0.23
Rot. Bonds10

About 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134297643) has the molecular formula C18H29F5N4O5 and a molecular weight of 476.44 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134297643
Molecular FormulaC18H29F5N4O5
Molecular Weight476.44 g/mol
Exact Mass476.21
IUPAC Name1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCOC[C@H](N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C18H29F5N4O5/c1-9(2)12(13(28)18(22,23)16(31)25-8-17(19,20)21)26-14(29)11-5-4-6-27(11)15(30)10(24)7-32-3/h9-13,28H,4-8,24H2,1-3H3,(H,25,31)(H,26,29)/t10-,11?,12?,13?/m0/s1
InChIKeyRGGZMICAXRFIPB-DCNVRKPOSA-N
XLogP-0.23
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 134297643) is 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is COC[C@H](N)C(=O)N1CCCC1C(=O)NC(C(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is RGGZMICAXRFIPB-DCNVRKPOSA-N. The full InChI is InChI=1S/C18H29F5N4O5/c1-9(2)12(13(28)18(22,23)16(31)25-8-17(19,20)21)26-14(29)11-5-4-6-27(11)15(30)10(24)7-32-3/h9-13,28H,4-8,24H2,1-3H3,(H,25,31)(H,26,29)/t10-,11?,12?,13?/m0/s1.
What are the key properties of 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 476.44 g/mol, XLogP of -0.23, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-amino-3-methoxypropanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134297643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).