(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H36N6O7 — CID 15449850

IUPAC(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-34-35-37(27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)/t23-,24-,25+,26-,28+/m0/s1
InChIKeyNINOQNHKALSFGT-NLMMERCGSA-N
MW604.66 g/mol
LogP2.32
Rot. Bonds9

About (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 15449850) has the molecular formula C31H36N6O7 and a molecular weight of 604.66 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID15449850
Molecular FormulaC31H36N6O7
Molecular Weight604.66 g/mol
Exact Mass604.26
IUPAC Name(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIInChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-34-35-37(27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)/t23-,24-,25+,26-,28+/m0/s1
InChIKeyNINOQNHKALSFGT-NLMMERCGSA-N
XLogP2.32
TPSA183.49 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.66
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 75409970
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
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ethyl 2-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]phenoxy]-2-methylpropanoate
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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 15449850) is (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnnn2[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is NINOQNHKALSFGT-NLMMERCGSA-N. The full InChI is InChI=1S/C31H36N6O7/c1-2-3-10-22-32-31(15-6-7-16-31)30(43)36(22)17-18-11-13-19(14-12-18)20-8-4-5-9-21(20)27-33-34-35-37(27)28-25(40)23(38)24(39)26(44-28)29(41)42/h4-5,8-9,11-14,23-26,28,38-40H,2-3,6-7,10,15-17H2,1H3,(H,41,42)/t23-,24-,25+,26-,28+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 604.66 g/mol, XLogP of 2.32, 9 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[5-[2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]phenyl]tetrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 15449850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).