(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide

C24H47N3O16 — CID 59082640

IUPAC(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
SMILESNCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)[C@H](OC2OC(CO)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)C(O)CO
InChIInChI=1S/C24H47N3O16/c25-3-1-2-4-26-5-6-27-22(39)17(36)15(34)20(10(31)7-28)42-24-19(38)16(35)21(12(9-30)41-24)43-23-18(37)14(33)13(32)11(8-29)40-23/h10-21,23-24,26,28-38H,1-9,25H2,(H,27,39)/t10?,11?,12?,13?,14-,15+,16+,17?,18-,19-,20+,21-,23?,24?/m0/s1
InChIKeyQIXZJSFNVSOZEF-KIPGZMMCSA-N
MW633.64 g/mol
LogP-8.48
Rot. Bonds18

About (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide

(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide (PubChem CID 59082640) has the molecular formula C24H47N3O16 and a molecular weight of 633.64 g/mol. Its IUPAC name is (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
PubChem CID59082640
Molecular FormulaC24H47N3O16
Molecular Weight633.64 g/mol
Exact Mass633.30
IUPAC Name(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide
SMILESNCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)[C@H](OC2OC(CO)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)C(O)CO
InChIInChI=1S/C24H47N3O16/c25-3-1-2-4-26-5-6-27-22(39)17(36)15(34)20(10(31)7-28)42-24-19(38)16(35)21(12(9-30)41-24)43-23-18(37)14(33)13(32)11(8-29)40-23/h10-21,23-24,26,28-38H,1-9,25H2,(H,27,39)/t10?,11?,12?,13?,14-,15+,16+,17?,18-,19-,20+,21-,23?,24?/m0/s1
InChIKeyQIXZJSFNVSOZEF-KIPGZMMCSA-N
XLogP-8.48
TPSA326.60 Ų
H-Bond Donors14
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500633.64
LogP ≤ 5-8.48
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?
The IUPAC name of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide (CID 59082640) is (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide.
What is the SMILES notation for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?
The canonical SMILES for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide is NCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)[C@H](OC2OC(CO)C(O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O)C(O)CO.
What is the InChIKey of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?
The InChIKey is QIXZJSFNVSOZEF-KIPGZMMCSA-N. The full InChI is InChI=1S/C24H47N3O16/c25-3-1-2-4-26-5-6-27-22(39)17(36)15(34)20(10(31)7-28)42-24-19(38)16(35)21(12(9-30)41-24)43-23-18(37)14(33)13(32)11(8-29)40-23/h10-21,23-24,26,28-38H,1-9,25H2,(H,27,39)/t10?,11?,12?,13?,14-,15+,16+,17?,18-,19-,20+,21-,23?,24?/m0/s1.
What are the key properties of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide?
(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide has a molecular weight of 633.64 g/mol, XLogP of -8.48, 18 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-4-[(3S,4R,5R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,3,5,6-tetrahydroxyhexanamide is sourced from PubChem (CID 59082640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).