N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide

C26H42N2O7 — CID 90000341

IUPACN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)Cc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H42N2O7/c1-4-5-6-7-11-14-23(32)28-21(16-29)25(24(33)22(31)17-30)35-19(3)26(34)27-18(2)15-20-12-9-8-10-13-20/h8-10,12-13,16,18-19,21-22,24-25,30-31,33H,4-7,11,14-15,17H2,1-3H3,(H,27,34)(H,28,32)/t18?,19?,21-,22+,24+,25+/m0/s1
InChIKeyWITANICHYMCRSD-VADZXNRHSA-N
MW494.63 g/mol
LogP1.27
Rot. Bonds18

About N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide

N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide (PubChem CID 90000341) has the molecular formula C26H42N2O7 and a molecular weight of 494.63 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide
PubChem CID90000341
Molecular FormulaC26H42N2O7
Molecular Weight494.63 g/mol
Exact Mass494.30
IUPAC NameN-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide
SMILESCCCCCCCC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)Cc1ccccc1)[C@H](O)[C@H](O)CO
InChIInChI=1S/C26H42N2O7/c1-4-5-6-7-11-14-23(32)28-21(16-29)25(24(33)22(31)17-30)35-19(3)26(34)27-18(2)15-20-12-9-8-10-13-20/h8-10,12-13,16,18-19,21-22,24-25,30-31,33H,4-7,11,14-15,17H2,1-3H3,(H,27,34)(H,28,32)/t18?,19?,21-,22+,24+,25+/m0/s1
InChIKeyWITANICHYMCRSD-VADZXNRHSA-N
XLogP1.27
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 51.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide?
The IUPAC name of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide (CID 90000341) is N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide.
What is the SMILES notation for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide?
The canonical SMILES for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide is CCCCCCCC(=O)N[C@@H](C=O)[C@@H](OC(C)C(=O)NC(C)Cc1ccccc1)[C@H](O)[C@H](O)CO.
What is the InChIKey of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide?
The InChIKey is WITANICHYMCRSD-VADZXNRHSA-N. The full InChI is InChI=1S/C26H42N2O7/c1-4-5-6-7-11-14-23(32)28-21(16-29)25(24(33)22(31)17-30)35-19(3)26(34)27-18(2)15-20-12-9-8-10-13-20/h8-10,12-13,16,18-19,21-22,24-25,30-31,33H,4-7,11,14-15,17H2,1-3H3,(H,27,34)(H,28,32)/t18?,19?,21-,22+,24+,25+/m0/s1.
What are the key properties of N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide?
N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide has a molecular weight of 494.63 g/mol, XLogP of 1.27, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5R)-4,5,6-trihydroxy-1-oxo-3-[1-oxo-1-(1-phenylpropan-2-ylamino)propan-2-yl]oxyhexan-2-yl]octanamide is sourced from PubChem (CID 90000341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).