(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide

C20H32F3N5O4 — CID 146625857

IUPAC(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide
SMILESCNCC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N1CCC2(CC1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H32F3N5O4/c1-13(2)8-14(26-15(29)9-24-3)17(31)25-10-16(30)27-6-4-19(5-7-27)11-28(12-19)18(32)20(21,22)23/h13-14,24H,4-12H2,1-3H3,(H,25,31)(H,26,29)/t14-/m1/s1
InChIKeyCBVOVLXDOXTBQJ-CQSZACIVSA-N
MW463.50 g/mol
LogP-0.13
Rot. Bonds8

About (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide

(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide (PubChem CID 146625857) has the molecular formula C20H32F3N5O4 and a molecular weight of 463.50 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide
PubChem CID146625857
Molecular FormulaC20H32F3N5O4
Molecular Weight463.50 g/mol
Exact Mass463.24
IUPAC Name(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide
SMILESCNCC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N1CCC2(CC1)CN(C(=O)C(F)(F)F)C2
InChIInChI=1S/C20H32F3N5O4/c1-13(2)8-14(26-15(29)9-24-3)17(31)25-10-16(30)27-6-4-19(5-7-27)11-28(12-19)18(32)20(21,22)23/h13-14,24H,4-12H2,1-3H3,(H,25,31)(H,26,29)/t14-/m1/s1
InChIKeyCBVOVLXDOXTBQJ-CQSZACIVSA-N
XLogP-0.13
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide?
The IUPAC name of (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide (CID 146625857) is (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide.
What is the SMILES notation for (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide?
The canonical SMILES for (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide is CNCC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N1CCC2(CC1)CN(C(=O)C(F)(F)F)C2.
What is the InChIKey of (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide?
The InChIKey is CBVOVLXDOXTBQJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H32F3N5O4/c1-13(2)8-14(26-15(29)9-24-3)17(31)25-10-16(30)27-6-4-19(5-7-27)11-28(12-19)18(32)20(21,22)23/h13-14,24H,4-12H2,1-3H3,(H,25,31)(H,26,29)/t14-/m1/s1.
What are the key properties of (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide?
(2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide has a molecular weight of 463.50 g/mol, XLogP of -0.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[2-(methylamino)acetyl]amino]-N-[2-oxo-2-[2-(2,2,2-trifluoroacetyl)-2,7-diazaspiro[3.5]nonan-7-yl]ethyl]pentanamide is sourced from PubChem (CID 146625857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).