4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one

C17H34N2O7 — CID 155997093

IUPAC4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one
SMILESNCCCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1
InChIInChI=1S/C17H34N2O7/c18-6-3-5-15(23)19-7-4-9-25-8-1-2-10-26-17(14(22)12-20)16(24)13(21)11-19/h13-14,16-17,20-22,24H,1-12,18H2/t13-,14-,16-,17-/m1/s1
InChIKeyNBFJDUGVBOSIEX-MUIFIZLQSA-N
MW378.47 g/mol
LogP-1.79
Rot. Bonds5

About 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one

4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one (PubChem CID 155997093) has the molecular formula C17H34N2O7 and a molecular weight of 378.47 g/mol. Its IUPAC name is 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one.

Molecular Properties

Compound Name4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one
PubChem CID155997093
Molecular FormulaC17H34N2O7
Molecular Weight378.47 g/mol
Exact Mass378.24
IUPAC Name4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one
SMILESNCCCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1
InChIInChI=1S/C17H34N2O7/c18-6-3-5-15(23)19-7-4-9-25-8-1-2-10-26-17(14(22)12-20)16(24)13(21)11-19/h13-14,16-17,20-22,24H,1-12,18H2/t13-,14-,16-,17-/m1/s1
InChIKeyNBFJDUGVBOSIEX-MUIFIZLQSA-N
XLogP-1.79
TPSA145.71 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 5-1.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]hexan-1-one
CID 175653310
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
6-amino-1-(2-ethyl-1,4-oxazepan-4-yl)hexan-1-one
CID 114218375
7-amino-1-(1,4-oxazepan-4-yl)heptan-1-one
CID 62973457
5-amino-1-[2-(hydroxymethyl)morpholin-4-yl]pentan-1-one
CID 81202936
6-amino-1-[2-(hydroxymethyl)morpholin-4-yl]hexan-1-one
CID 81204003
7-amino-1-[2-(hydroxymethyl)morpholin-4-yl]heptan-1-one
CID 81203461
5-amino-1-[(3S)-3-hydroxypiperidin-1-yl]pentan-1-one
CID 107222956
5-amino-1-morpholin-4-ylpentan-1-one
CID 54404632
7-amino-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]heptan-1-one;hydrochloride
CID 119700490
6-amino-1-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)hexan-1-one
CID 4861310
4-amino-1-(3-fluoropyrrolidin-1-yl)butan-1-one
CID 83854045

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one?
The IUPAC name of 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one (CID 155997093) is 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one.
What is the SMILES notation for 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one?
The canonical SMILES for 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one is NCCCC(=O)N1CCCOCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@H](O)C1.
What is the InChIKey of 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one?
The InChIKey is NBFJDUGVBOSIEX-MUIFIZLQSA-N. The full InChI is InChI=1S/C17H34N2O7/c18-6-3-5-15(23)19-7-4-9-25-8-1-2-10-26-17(14(22)12-20)16(24)13(21)11-19/h13-14,16-17,20-22,24H,1-12,18H2/t13-,14-,16-,17-/m1/s1.
What are the key properties of 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one?
4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one has a molecular weight of 378.47 g/mol, XLogP of -1.79, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(7R,8R,9R)-9-[(1R)-1,2-dihydroxyethyl]-7,8-dihydroxy-1,10-dioxa-5-azacyclotetradec-5-yl]butan-1-one is sourced from PubChem (CID 155997093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).