(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

C18H37N3O11 — CID 59082641

IUPAC(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESNCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)C(O)[C@H](O)[C@@H]1O)C(O)CO
InChIInChI=1S/C18H37N3O11/c19-3-1-2-4-20-5-6-21-17(30)14(28)13(27)16(9(24)7-22)32-18-15(29)12(26)11(25)10(8-23)31-18/h9-16,18,20,22-29H,1-8,19H2,(H,21,30)/t9?,10?,11?,12-,13+,14?,15-,16+,18?/m0/s1
InChIKeyAOZWPENWHRLMGX-IPBOYQOXSA-N
MW471.50 g/mol
LogP-6.31
Rot. Bonds15

About (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide

(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (PubChem CID 59082641) has the molecular formula C18H37N3O11 and a molecular weight of 471.50 g/mol. Its IUPAC name is (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.

Molecular Properties

Compound Name(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
PubChem CID59082641
Molecular FormulaC18H37N3O11
Molecular Weight471.50 g/mol
Exact Mass471.24
IUPAC Name(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide
SMILESNCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)C(O)[C@H](O)[C@@H]1O)C(O)CO
InChIInChI=1S/C18H37N3O11/c19-3-1-2-4-20-5-6-21-17(30)14(28)13(27)16(9(24)7-22)32-18-15(29)12(26)11(25)10(8-23)31-18/h9-16,18,20,22-29H,1-8,19H2,(H,21,30)/t9?,10?,11?,12-,13+,14?,15-,16+,18?/m0/s1
InChIKeyAOZWPENWHRLMGX-IPBOYQOXSA-N
XLogP-6.31
TPSA247.45 Ų
H-Bond Donors11
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500471.50
LogP ≤ 5-6.31
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The IUPAC name of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide (CID 59082641) is (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide.
What is the SMILES notation for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The canonical SMILES for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is NCCCCNCCNC(=O)C(O)[C@@H](O)[C@H](OC1OC(CO)C(O)[C@H](O)[C@@H]1O)C(O)CO.
What is the InChIKey of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
The InChIKey is AOZWPENWHRLMGX-IPBOYQOXSA-N. The full InChI is InChI=1S/C18H37N3O11/c19-3-1-2-4-20-5-6-21-17(30)14(28)13(27)16(9(24)7-22)32-18-15(29)12(26)11(25)10(8-23)31-18/h9-16,18,20,22-29H,1-8,19H2,(H,21,30)/t9?,10?,11?,12-,13+,14?,15-,16+,18?/m0/s1.
What are the key properties of (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide?
(3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide has a molecular weight of 471.50 g/mol, XLogP of -6.31, 15 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[2-(4-aminobutylamino)ethyl]-2,3,5,6-tetrahydroxy-4-[(3S,4S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanamide is sourced from PubChem (CID 59082641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).