4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid

C18H29N3O10 — CID 175696717

IUPAC4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H29N3O10/c22-9-10-16(28)17(29)15(18(30)31-10)19-11(23)1-2-12(24)20-5-7-21(8-6-20)13(25)3-4-14(26)27/h10,15-18,22,28-30H,1-9H2,(H,19,23)(H,26,27)/t10-,15-,16-,17-,18?/m0/s1
InChIKeyNKPAEQCDJRJCKG-OXGITMCVSA-N
MW447.44 g/mol
LogP-3.78
Rot. Bonds8

About 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid

4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid (PubChem CID 175696717) has the molecular formula C18H29N3O10 and a molecular weight of 447.44 g/mol. Its IUPAC name is 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid
PubChem CID175696717
Molecular FormulaC18H29N3O10
Molecular Weight447.44 g/mol
Exact Mass447.19
IUPAC Name4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid
SMILESO=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C18H29N3O10/c22-9-10-16(28)17(29)15(18(30)31-10)19-11(23)1-2-12(24)20-5-7-21(8-6-20)13(25)3-4-14(26)27/h10,15-18,22,28-30H,1-9H2,(H,19,23)(H,26,27)/t10-,15-,16-,17-,18?/m0/s1
InChIKeyNKPAEQCDJRJCKG-OXGITMCVSA-N
XLogP-3.78
TPSA197.17 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.44
LogP ≤ 5-3.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid?
The IUPAC name of 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid (CID 175696717) is 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid.
What is the SMILES notation for 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid?
The canonical SMILES for 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid is O=C(O)CCC(=O)N1CCN(C(=O)CCC(=O)N[C@@H]2C(O)O[C@@H](CO)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid?
The InChIKey is NKPAEQCDJRJCKG-OXGITMCVSA-N. The full InChI is InChI=1S/C18H29N3O10/c22-9-10-16(28)17(29)15(18(30)31-10)19-11(23)1-2-12(24)20-5-7-21(8-6-20)13(25)3-4-14(26)27/h10,15-18,22,28-30H,1-9H2,(H,19,23)(H,26,27)/t10-,15-,16-,17-,18?/m0/s1.
What are the key properties of 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid?
4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid has a molecular weight of 447.44 g/mol, XLogP of -3.78, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[4-[4-oxo-4-[[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]butanoyl]piperazin-1-yl]butanoic acid is sourced from PubChem (CID 175696717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).