(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

C34H34ClN5O10 — CID 16666802

IUPAC(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C)CCn1cccc(-c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)c1=O
InChIInChI=1S/C34H34ClN5O10/c1-39(2)15-16-40-14-4-6-21(32(40)46)18-8-10-19(11-9-18)30(44)38-25-22(31(45)37-24-13-12-20(35)17-36-24)5-3-7-23(25)49-34-28(43)26(41)27(42)29(50-34)33(47)48/h3-14,17,26-29,34,41-43H,15-16H2,1-2H3,(H,38,44)(H,47,48)(H,36,37,45)/t26-,27-,28+,29-,34+/m0/s1
InChIKeyOVMCUADPSGJMTJ-RVSVHKPQSA-N
MW708.12 g/mol
LogP1.90
Rot. Bonds11

About (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 16666802) has the molecular formula C34H34ClN5O10 and a molecular weight of 708.12 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID16666802
Molecular FormulaC34H34ClN5O10
Molecular Weight708.12 g/mol
Exact Mass707.20
IUPAC Name(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(C)CCn1cccc(-c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)c1=O
InChIInChI=1S/C34H34ClN5O10/c1-39(2)15-16-40-14-4-6-21(32(40)46)18-8-10-19(11-9-18)30(44)38-25-22(31(45)37-24-13-12-20(35)17-36-24)5-3-7-23(25)49-34-28(43)26(41)27(42)29(50-34)33(47)48/h3-14,17,26-29,34,41-43H,15-16H2,1-2H3,(H,38,44)(H,47,48)(H,36,37,45)/t26-,27-,28+,29-,34+/m0/s1
InChIKeyOVMCUADPSGJMTJ-RVSVHKPQSA-N
XLogP1.90
TPSA212.78 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.12
LogP ≤ 51.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

N-(5-chloro-2-pyridinyl)-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]-3-hydroxybenzamide
CID 16666746
N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[1-[2-[methyl(oxan-4-yl)amino]ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
CID 162322633
(2S,3S,4S,5R,6S)-6-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59432238
(2S,3S,4S,5R,6S)-6-[5-chloro-3-[(5-methoxy-2-pyridinyl)carbamoyl]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59432252
5-chloro-N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-oxo-1-(2-piperazin-1-ylethyl)-3-pyridinyl]benzoyl]amino]benzamide;hydrochloride
CID 157413322
N-(5-chloro-2-pyridinyl)-3-hydroxy-2-[[4-[2-hydroxy-1-[2-(4-methylpiperazin-1-yl)ethyl]pyrrol-3-yl]benzoyl]amino]benzamide
CID 91017156
3,5-dichloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10207342
N-[4-chloro-2-[(5-chloro-2-pyridinyl)carbamoyl]-6-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-1-propan-2-ylpiperidine-4-carboxamide
CID 68958020
N-[5-[2-(dimethylamino)ethyl-methylamino]-2-pyridinyl]benzamide
CID 175915827
N-(5-chloro-2-pyridinyl)-2-hydroxy-3-methoxybenzamide
CID 28831584
N-(5-chloro-2-pyridinyl)-5-[2-(dimethylamino)ethylsulfanyl]-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 11376092
N-(5-chloro-2-pyridinyl)-4-methyl-3-(4-phenylphenyl)benzamide
CID 90885243

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 16666802) is (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(C)CCn1cccc(-c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cccc3C(=O)Nc3ccc(Cl)cn3)cc2)c1=O.
What is the InChIKey of (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OVMCUADPSGJMTJ-RVSVHKPQSA-N. The full InChI is InChI=1S/C34H34ClN5O10/c1-39(2)15-16-40-14-4-6-21(32(40)46)18-8-10-19(11-9-18)30(44)38-25-22(31(45)37-24-13-12-20(35)17-36-24)5-3-7-23(25)49-34-28(43)26(41)27(42)29(50-34)33(47)48/h3-14,17,26-29,34,41-43H,15-16H2,1-2H3,(H,38,44)(H,47,48)(H,36,37,45)/t26-,27-,28+,29-,34+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 708.12 g/mol, XLogP of 1.90, 11 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6S)-6-[3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-[1-[2-(dimethylamino)ethyl]-2-oxo-3-pyridinyl]benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 16666802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).