N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide

C18H32F2N4O4 — CID 134297630

IUPACN-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCN1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H32F2N4O4/c1-12(2)14(23-16(26)13-4-3-5-21-13)15(25)18(19,20)17(27)22-6-7-24-8-10-28-11-9-24/h12-15,21,25H,3-11H2,1-2H3,(H,22,27)(H,23,26)/t13?,14-,15?/m0/s1
InChIKeyVXUUATPRPCQEOG-SLTAFYQDSA-N
MW406.47 g/mol
LogP-0.68
Rot. Bonds9

About N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide

N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134297630) has the molecular formula C18H32F2N4O4 and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID134297630
Molecular FormulaC18H32F2N4O4
Molecular Weight406.47 g/mol
Exact Mass406.24
IUPAC NameN-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide
SMILESCC(C)[C@H](NC(=O)C1CCCN1)C(O)C(F)(F)C(=O)NCCN1CCOCC1
InChIInChI=1S/C18H32F2N4O4/c1-12(2)14(23-16(26)13-4-3-5-21-13)15(25)18(19,20)17(27)22-6-7-24-8-10-28-11-9-24/h12-15,21,25H,3-11H2,1-2H3,(H,22,27)(H,23,26)/t13?,14-,15?/m0/s1
InChIKeyVXUUATPRPCQEOG-SLTAFYQDSA-N
XLogP-0.68
TPSA102.93 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 5-0.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide (CID 134297630) is N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide is CC(C)[C@H](NC(=O)C1CCCN1)C(O)C(F)(F)C(=O)NCCN1CCOCC1.
What is the InChIKey of N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is VXUUATPRPCQEOG-SLTAFYQDSA-N. The full InChI is InChI=1S/C18H32F2N4O4/c1-12(2)14(23-16(26)13-4-3-5-21-13)15(25)18(19,20)17(27)22-6-7-24-8-10-28-11-9-24/h12-15,21,25H,3-11H2,1-2H3,(H,22,27)(H,23,26)/t13?,14-,15?/m0/s1.
What are the key properties of N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide?
N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 406.47 g/mol, XLogP of -0.68, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5,5-difluoro-4-hydroxy-2-methyl-6-(2-morpholin-4-ylethylamino)-6-oxohexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134297630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).