(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one

C17H34N2O6 — CID 155997252

IUPAC(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C17H34N2O6/c1-11(2)14(18)17(24)19-7-5-3-4-6-8-25-16(13(22)10-20)15(23)12(21)9-19/h11-16,20-23H,3-10,18H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyJSSUJTJSUFHQKO-UYJHQMFVSA-N
MW362.47 g/mol
LogP-1.17
Rot. Bonds4

About (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one

(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one (PubChem CID 155997252) has the molecular formula C17H34N2O6 and a molecular weight of 362.47 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one
PubChem CID155997252
Molecular FormulaC17H34N2O6
Molecular Weight362.47 g/mol
Exact Mass362.24
IUPAC Name(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one
SMILESCC(C)[C@@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1
InChIInChI=1S/C17H34N2O6/c1-11(2)14(18)17(24)19-7-5-3-4-6-8-25-16(13(22)10-20)15(23)12(21)9-19/h11-16,20-23H,3-10,18H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1
InChIKeyJSSUJTJSUFHQKO-UYJHQMFVSA-N
XLogP-1.17
TPSA136.48 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 5-1.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

N-[(5S)-5-amino-6-[(2R,3R,4R)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-6-oxohexyl]acetamide
CID 175653324
(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
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
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
2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-3-methylbutan-1-one
CID 102957109
(2R)-2-amino-3-methyl-1-(2-methylmorpholin-4-yl)butan-1-one
CID 79011523
(2S)-2-amino-3-methyl-1-(2-methylmorpholin-4-yl)butan-1-one
CID 61148534
(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-1-oxa-6-azacyclododecane-3,4-diol
CID 155982650
ethyl 1-[(2R)-2-amino-3-methylbutanoyl]piperidine-3-carboxylate
CID 79011559
(2S)-1-[(4aS,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridin-6-yl]-2-amino-3-methylbutan-1-one
CID 99852576
(2R)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 103942705
(2R)-1-[(11R,12R,13R)-9-acetyl-12,13-dihydroxy-11-(3-methylbutoxy)-1-oxa-6,9-diazacyclotetradec-6-yl]-2-amino-3-methylbutan-1-one
CID 155997132

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one (CID 155997252) is (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one is CC(C)[C@@H](N)C(=O)N1CCCCCCO[C@H]([C@H](O)CO)[C@H](O)[C@@H](O)C1.
What is the InChIKey of (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one?
The InChIKey is JSSUJTJSUFHQKO-UYJHQMFVSA-N. The full InChI is InChI=1S/C17H34N2O6/c1-11(2)14(18)17(24)19-7-5-3-4-6-8-25-16(13(22)10-20)15(23)12(21)9-19/h11-16,20-23H,3-10,18H2,1-2H3/t12-,13+,14+,15+,16+/m0/s1.
What are the key properties of (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one?
(2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one has a molecular weight of 362.47 g/mol, XLogP of -1.17, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-1-oxa-6-azacyclododec-6-yl]-3-methylbutan-1-one is sourced from PubChem (CID 155997252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).