N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide

C25H47N3O8 — CID 155998524

IUPACN-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1)NCCN1CCCCCC1
InChIInChI=1S/C25H47N3O8/c29-19-21(31)25-24(34)20(30)18-28(13-7-16-35-15-5-6-17-36-25)23(33)9-8-22(32)26-10-14-27-11-3-1-2-4-12-27/h20-21,24-25,29-31,34H,1-19H2,(H,26,32)/t20-,21-,24-,25-/m1/s1
InChIKeyUOCHIJJYSVBVON-OVSMBABESA-N
MW517.66 g/mol
LogP-0.75
Rot. Bonds8

About N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide

N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide (PubChem CID 155998524) has the molecular formula C25H47N3O8 and a molecular weight of 517.66 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide
PubChem CID155998524
Molecular FormulaC25H47N3O8
Molecular Weight517.66 g/mol
Exact Mass517.34
IUPAC NameN-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide
SMILESO=C(CCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1)NCCN1CCCCCC1
InChIInChI=1S/C25H47N3O8/c29-19-21(31)25-24(34)20(30)18-28(13-7-16-35-15-5-6-17-36-25)23(33)9-8-22(32)26-10-14-27-11-3-1-2-4-12-27/h20-21,24-25,29-31,34H,1-19H2,(H,26,32)/t20-,21-,24-,25-/m1/s1
InChIKeyUOCHIJJYSVBVON-OVSMBABESA-N
XLogP-0.75
TPSA152.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 5-0.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide (CID 155998524) is N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide is O=C(CCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide?
The InChIKey is UOCHIJJYSVBVON-OVSMBABESA-N. The full InChI is InChI=1S/C25H47N3O8/c29-19-21(31)25-24(34)20(30)18-28(13-7-16-35-15-5-6-17-36-25)23(33)9-8-22(32)26-10-14-27-11-3-1-2-4-12-27/h20-21,24-25,29-31,34H,1-19H2,(H,26,32)/t20-,21-,24-,25-/m1/s1.
What are the key properties of N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide?
N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide has a molecular weight of 517.66 g/mol, XLogP of -0.75, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-4-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]-4-oxobutanamide is sourced from PubChem (CID 155998524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).