6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid

C28H37N5O7 — CID 176667153

IUPAC6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid
SMILESCOC(=O)C12CN(C(CCCCN)C(=O)O)CC(C(=O)OC)(C1O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1
InChIInChI=1S/C28H37N5O7/c1-32-21(18-10-5-8-14-30-18)27(25(37)39-2)16-33(20(23(34)35)12-4-7-13-29)17-28(24(27)36,26(38)40-3)22(32)19-11-6-9-15-31-19/h5-6,8-11,14-15,20-22,24,36H,4,7,12-13,16-17,29H2,1-3H3,(H,34,35)/t20?,21-,22+,24?,27?,28?
InChIKeyMRNXTSSQCXFZRX-ZZSDQWGKSA-N
MW555.63 g/mol
LogP0.78
Rot. Bonds10

About 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid

6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid (PubChem CID 176667153) has the molecular formula C28H37N5O7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid
PubChem CID176667153
Molecular FormulaC28H37N5O7
Molecular Weight555.63 g/mol
Exact Mass555.27
IUPAC Name6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid
SMILESCOC(=O)C12CN(C(CCCCN)C(=O)O)CC(C(=O)OC)(C1O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1
InChIInChI=1S/C28H37N5O7/c1-32-21(18-10-5-8-14-30-18)27(25(37)39-2)16-33(20(23(34)35)12-4-7-13-29)17-28(24(27)36,26(38)40-3)22(32)19-11-6-9-15-31-19/h5-6,8-11,14-15,20-22,24,36H,4,7,12-13,16-17,29H2,1-3H3,(H,34,35)/t20?,21-,22+,24?,27?,28?
InChIKeyMRNXTSSQCXFZRX-ZZSDQWGKSA-N
XLogP0.78
TPSA168.41 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.63
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Iron(1+), chloro[rel-1,5-dimethyl (1R,2S,4R,5S)-9,9-dihydroxy-3-methyl-2,4-di(2-pyridinyl-kappaN)-7-[(2-pyridinyl-kappaN)methyl]-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate-kappaN3,kappaN7]-, chloride (1:1), (OC-6-63)-
CID 132494145
Dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 356604
(1R,2S,4R,5S)-dimethyl 3,7-dimethyl-9-oxo-2,4-di(pyridin-2-yl)-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 46906945
dimethyl (2S,6R)-4-oxo-2,6-dipyridin-2-yl-1-(pyridin-2-ylmethyl)piperidine-3,5-dicarboxylate
CID 24773365
dimethyl (2S,6R)-1-(2-hydroxyethyl)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 24773362
dimethyl (2R,6S)-1-[2-(2-hydroxyethoxy)ethyl]-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 24773363
4-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]butanoic acid
CID 24773364
8-[(2S,6R)-3,5-bis(methoxycarbonyl)-4-oxo-2,6-dipyridin-2-ylpiperidin-1-yl]octanoic acid
CID 24774444
Dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-4-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 12066971
Iclaprim methiodide
CID 44387575
Dimethyl 3,7-dimethyl-9-oxo-2,4-dipyridin-3-yl-3,7-diazabicyclo[3.3.1]nonane-1,5-dicarboxylate
CID 44387580
dimethyl (2S,5R)-4-oxo-2,6-dipyridin-2-ylpiperidine-3,5-dicarboxylate
CID 44445407

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid?
The IUPAC name of 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid (CID 176667153) is 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid.
What is the SMILES notation for 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid?
The canonical SMILES for 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid is COC(=O)C12CN(C(CCCCN)C(=O)O)CC(C(=O)OC)(C1O)[C@@H](c1ccccn1)N(C)[C@H]2c1ccccn1.
What is the InChIKey of 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid?
The InChIKey is MRNXTSSQCXFZRX-ZZSDQWGKSA-N. The full InChI is InChI=1S/C28H37N5O7/c1-32-21(18-10-5-8-14-30-18)27(25(37)39-2)16-33(20(23(34)35)12-4-7-13-29)17-28(24(27)36,26(38)40-3)22(32)19-11-6-9-15-31-19/h5-6,8-11,14-15,20-22,24,36H,4,7,12-13,16-17,29H2,1-3H3,(H,34,35)/t20?,21-,22+,24?,27?,28?.
What are the key properties of 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid?
6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid has a molecular weight of 555.63 g/mol, XLogP of 0.78, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(6R,8S)-9-hydroxy-1,5-bis(methoxycarbonyl)-7-methyl-6,8-dipyridin-2-yl-3,7-diazabicyclo[3.3.1]nonan-3-yl]hexanoic acid is sourced from PubChem (CID 176667153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).