(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide

C24H46N4O8 — CID 505987

IUPAC(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide
SMILESCCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C24H46N4O8/c1-9-11-35-19(23(33)27-15(13(3)4)21(31)25-7)17(29)18(30)20(36-12-10-2)24(34)28-16(14(5)6)22(32)26-8/h13-20,29-30H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyJTXCFPRXXXJTRO-VTYCOLDWSA-N
MW518.65 g/mol
LogP-0.93
Rot. Bonds17

About (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide

(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide (PubChem CID 505987) has the molecular formula C24H46N4O8 and a molecular weight of 518.65 g/mol. Its IUPAC name is (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide.

Molecular Properties

Compound Name(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide
PubChem CID505987
Molecular FormulaC24H46N4O8
Molecular Weight518.65 g/mol
Exact Mass518.33
IUPAC Name(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide
SMILESCCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C
InChIInChI=1S/C24H46N4O8/c1-9-11-35-19(23(33)27-15(13(3)4)21(31)25-7)17(29)18(30)20(36-12-10-2)24(34)28-16(14(5)6)22(32)26-8/h13-20,29-30H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t15-,16-,17+,18+,19+,20+/m0/s1
InChIKeyJTXCFPRXXXJTRO-VTYCOLDWSA-N
XLogP-0.93
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 5-0.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide?
The IUPAC name of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide (CID 505987) is (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide.
What is the SMILES notation for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide?
The canonical SMILES for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide is CCCO[C@@H](C(=O)N[C@H](C(=O)NC)C(C)C)[C@H](O)[C@@H](O)[C@@H](OCCC)C(=O)N[C@H](C(=O)NC)C(C)C.
What is the InChIKey of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide?
The InChIKey is JTXCFPRXXXJTRO-VTYCOLDWSA-N. The full InChI is InChI=1S/C24H46N4O8/c1-9-11-35-19(23(33)27-15(13(3)4)21(31)25-7)17(29)18(30)20(36-12-10-2)24(34)28-16(14(5)6)22(32)26-8/h13-20,29-30H,9-12H2,1-8H3,(H,25,31)(H,26,32)(H,27,33)(H,28,34)/t15-,16-,17+,18+,19+,20+/m0/s1.
What are the key properties of (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide?
(2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide has a molecular weight of 518.65 g/mol, XLogP of -0.93, 17 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-2,5-dipropoxyhexanediamide is sourced from PubChem (CID 505987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).