trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide

C26H43N3O7 — CID 52943940

IUPACtrans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
SMILESCCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)cc1
InChIInChI=1S/C26H43N3O7/c1-2-3-4-5-6-7-15-36-19-12-10-18(11-13-19)28-24(33)20(9-8-14-27)29-25(34)26(35)16-21(30)23(32)22(31)17-26/h10-13,20-23,30-32,35H,2-9,14-17,27H2,1H3,(H,28,33)(H,29,34)/t20?,21-,22-,23?,26?/m1/s1
InChIKeyHFZRBOQOEOYULI-KWDBTDAJSA-N
MW509.64 g/mol
LogP1.20
Rot. Bonds15

About trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide

trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide (PubChem CID 52943940) has the molecular formula C26H43N3O7 and a molecular weight of 509.64 g/mol. Its IUPAC name is trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
PubChem CID52943940
Molecular FormulaC26H43N3O7
Molecular Weight509.64 g/mol
Exact Mass509.31
IUPAC Nametrans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide
SMILESCCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)cc1
InChIInChI=1S/C26H43N3O7/c1-2-3-4-5-6-7-15-36-19-12-10-18(11-13-19)28-24(33)20(9-8-14-27)29-25(34)26(35)16-21(30)23(32)22(31)17-26/h10-13,20-23,30-32,35H,2-9,14-17,27H2,1H3,(H,28,33)(H,29,34)/t20?,21-,22-,23?,26?/m1/s1
InChIKeyHFZRBOQOEOYULI-KWDBTDAJSA-N
XLogP1.20
TPSA174.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.64
LogP ≤ 51.20
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide?
The IUPAC name of trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide (CID 52943940) is trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide is CCCCCCCCOc1ccc(NC(=O)C(CCCN)NC(=O)C2(O)C[C@@H](O)C(O)[C@H](O)C2)cc1.
What is the InChIKey of trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide?
The InChIKey is HFZRBOQOEOYULI-KWDBTDAJSA-N. The full InChI is InChI=1S/C26H43N3O7/c1-2-3-4-5-6-7-15-36-19-12-10-18(11-13-19)28-24(33)20(9-8-14-27)29-25(34)26(35)16-21(30)23(32)22(31)17-26/h10-13,20-23,30-32,35H,2-9,14-17,27H2,1H3,(H,28,33)(H,29,34)/t20?,21-,22-,23?,26?/m1/s1.
What are the key properties of trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide?
trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide has a molecular weight of 509.64 g/mol, XLogP of 1.20, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3R,5R)-N-[5-amino-1-(4-octoxyanilino)-1-oxopentan-2-yl]-1,3,4,5-tetrahydroxycyclohexane-1-carboxamide is sourced from PubChem (CID 52943940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).