(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid

C24H45N3O7 — CID 155525722

IUPAC(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
SMILESCC(C)CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C24H45N3O7/c1-13(2)8-17(26-21(30)10-15(5)6)19(28)11-22(31)25-16(7)24(34)27-18(9-14(3)4)20(29)12-23(32)33/h13-20,28-29H,8-12H2,1-7H3,(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyYLJFIFVXBMUVGI-HVTWWXFQSA-N
MW487.64 g/mol
LogP1.19
Rot. Bonds16

About (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid

(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid (PubChem CID 155525722) has the molecular formula C24H45N3O7 and a molecular weight of 487.64 g/mol. Its IUPAC name is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid.

Molecular Properties

Compound Name(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
PubChem CID155525722
Molecular FormulaC24H45N3O7
Molecular Weight487.64 g/mol
Exact Mass487.33
IUPAC Name(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid
SMILESCC(C)CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O
InChIInChI=1S/C24H45N3O7/c1-13(2)8-17(26-21(30)10-15(5)6)19(28)11-22(31)25-16(7)24(34)27-18(9-14(3)4)20(29)12-23(32)33/h13-20,28-29H,8-12H2,1-7H3,(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t16-,17-,18-,19-,20-/m0/s1
InChIKeyYLJFIFVXBMUVGI-HVTWWXFQSA-N
XLogP1.19
TPSA165.06 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.64
LogP ≤ 51.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The IUPAC name of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid (CID 155525722) is (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid.
What is the SMILES notation for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The canonical SMILES for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid is CC(C)CC(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O.
What is the InChIKey of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
The InChIKey is YLJFIFVXBMUVGI-HVTWWXFQSA-N. The full InChI is InChI=1S/C24H45N3O7/c1-13(2)8-17(26-21(30)10-15(5)6)19(28)11-22(31)25-16(7)24(34)27-18(9-14(3)4)20(29)12-23(32)33/h13-20,28-29H,8-12H2,1-7H3,(H,25,31)(H,26,30)(H,27,34)(H,32,33)/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid?
(3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid has a molecular weight of 487.64 g/mol, XLogP of 1.19, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hydroxy-4-[[(2S)-2-[[(3S,4S)-3-hydroxy-6-methyl-4-(3-methylbutanoylamino)heptanoyl]amino]propanoyl]amino]-6-methylheptanoic acid is sourced from PubChem (CID 155525722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).