tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate

C24H46N2O6 — CID 54465274

IUPACtert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)CCC(C)O)C(=O)CC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46N2O6/c1-15(2)12-18(25-8)22(30)26(9)19(13-16(3)10-11-17(4)27)20(28)14-21(29)23(31)32-24(5,6)7/h15-19,21,25,27,29H,10-14H2,1-9H3/t16?,17?,18-,19-,21?/m0/s1
InChIKeyXEJZQGGJVRGAEH-GRFHQPFKSA-N
MW458.64 g/mol
LogP2.30
Rot. Bonds14

About tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate

tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate (PubChem CID 54465274) has the molecular formula C24H46N2O6 and a molecular weight of 458.64 g/mol. Its IUPAC name is tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate.

Molecular Properties

Compound Nametert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate
PubChem CID54465274
Molecular FormulaC24H46N2O6
Molecular Weight458.64 g/mol
Exact Mass458.34
IUPAC Nametert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate
SMILESCN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)CCC(C)O)C(=O)CC(O)C(=O)OC(C)(C)C
InChIInChI=1S/C24H46N2O6/c1-15(2)12-18(25-8)22(30)26(9)19(13-16(3)10-11-17(4)27)20(28)14-21(29)23(31)32-24(5,6)7/h15-19,21,25,27,29H,10-14H2,1-9H3/t16?,17?,18-,19-,21?/m0/s1
InChIKeyXEJZQGGJVRGAEH-GRFHQPFKSA-N
XLogP2.30
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate?
The IUPAC name of tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate (CID 54465274) is tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate.
What is the SMILES notation for tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate?
The canonical SMILES for tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate is CN[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)CCC(C)O)C(=O)CC(O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate?
The InChIKey is XEJZQGGJVRGAEH-GRFHQPFKSA-N. The full InChI is InChI=1S/C24H46N2O6/c1-15(2)12-18(25-8)22(30)26(9)19(13-16(3)10-11-17(4)27)20(28)14-21(29)23(31)32-24(5,6)7/h15-19,21,25,27,29H,10-14H2,1-9H3/t16?,17?,18-,19-,21?/m0/s1.
What are the key properties of tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate?
tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate has a molecular weight of 458.64 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2,10-dihydroxy-7-methyl-5-[methyl-[(2S)-4-methyl-2-(methylamino)pentanoyl]amino]-4-oxoundecanoate is sourced from PubChem (CID 54465274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).