(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate

C20H35F3N3O7- — CID 90710662

IUPAC(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate
SMILESCC[C@H](C)C(C(CC(=O)O)OC)N(C)C(=O)C(C)NC(=O)C(C)N(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H35N3O5.C2HF3O2/c1-9-11(2)16(14(26-8)10-15(22)23)21(7)18(25)12(3)19-17(24)13(4)20(5)6;3-2(4,5)1(6)7/h11-14,16H,9-10H2,1-8H3,(H,19,24)(H,22,23);(H,6,7)/p-1/t11-,12?,13?,14?,16?;/m0./s1
InChIKeyAXPSJASHHNREEH-VYHAOBAKSA-M
MW486.51 g/mol
LogP0.10
Rot. Bonds11

About (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate

(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate (PubChem CID 90710662) has the molecular formula C20H35F3N3O7- and a molecular weight of 486.51 g/mol. Its IUPAC name is (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate
PubChem CID90710662
Molecular FormulaC20H35F3N3O7-
Molecular Weight486.51 g/mol
Exact Mass486.24
IUPAC Name(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate
SMILESCC[C@H](C)C(C(CC(=O)O)OC)N(C)C(=O)C(C)NC(=O)C(C)N(C)C.O=C([O-])C(F)(F)F
InChIInChI=1S/C18H35N3O5.C2HF3O2/c1-9-11(2)16(14(26-8)10-15(22)23)21(7)18(25)12(3)19-17(24)13(4)20(5)6;3-2(4,5)1(6)7/h11-14,16H,9-10H2,1-8H3,(H,19,24)(H,22,23);(H,6,7)/p-1/t11-,12?,13?,14?,16?;/m0./s1
InChIKeyAXPSJASHHNREEH-VYHAOBAKSA-M
XLogP0.10
TPSA139.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-Hydroxy-6-methyl-4-(3-methyl-2-(3-methyl-2-(3-methyl-butyrylamino)-butyrylamino)-butyrylamino)-heptanoic acid ethyl ester
CID 444340
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 10579445
(3R,4S,5S)-Tert-butyl 4-((S)-2-((S)-2-(dimethylamino)-3-methylbutanamido)-N,3-dimethylbutanamido)-3-methoxy-5-methylheptanoate
CID 10672563
4-[2-(2-tert-Butoxycarbonylamino-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-hydroxy-6-methyl-heptanoic acid
CID 10006228
ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 44324954
Ethyl 3-hydroxy-6-methyl-4-[[3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]heptanoate
CID 44383576
ethyl (3R,4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71450858
ethyl (4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71454449
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S,3S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]heptanoate
CID 71456200
isovaleryl-Val-Val-Sta-OH
CID 155561692
isovaleryl-Sta-Ala-Sta-OH
CID 155525722
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2R)-3-methyl-2-[[(2S)-3-methyl-2-(3-methylbutanoylamino)butanoyl]amino]butanoyl]amino]heptanoate
CID 14557511

Frequently Asked Questions

What is the IUPAC name of (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate?
The IUPAC name of (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate (CID 90710662) is (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate.
What is the SMILES notation for (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate?
The canonical SMILES for (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate is CC[C@H](C)C(C(CC(=O)O)OC)N(C)C(=O)C(C)NC(=O)C(C)N(C)C.O=C([O-])C(F)(F)F.
What is the InChIKey of (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate?
The InChIKey is AXPSJASHHNREEH-VYHAOBAKSA-M. The full InChI is InChI=1S/C18H35N3O5.C2HF3O2/c1-9-11(2)16(14(26-8)10-15(22)23)21(7)18(25)12(3)19-17(24)13(4)20(5)6;3-2(4,5)1(6)7/h11-14,16H,9-10H2,1-8H3,(H,19,24)(H,22,23);(H,6,7)/p-1/t11-,12?,13?,14?,16?;/m0./s1.
What are the key properties of (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate?
(5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate has a molecular weight of 486.51 g/mol, XLogP of 0.10, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-4-[2-[2-(dimethylamino)propanoylamino]propanoyl-methylamino]-3-methoxy-5-methylheptanoic acid;2,2,2-trifluoroacetate is sourced from PubChem (CID 90710662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).