(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

C32H36ClN5O10 — CID 59432252

IUPAC(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
SMILESCOc1ccc(NC(=O)c2cc(Cl)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1
InChIInChI=1S/C32H36ClN5O10/c1-37-10-3-11-38(13-12-37)19-6-4-17(5-7-19)29(42)36-24-21(30(43)35-23-9-8-20(46-2)16-34-23)14-18(33)15-22(24)47-32-27(41)25(39)26(40)28(48-32)31(44)45/h4-9,14-16,25-28,32,39-41H,3,10-13H2,1-2H3,(H,36,42)(H,44,45)(H,34,35,43)/t25-,26-,27+,28-,32+/m0/s1
InChIKeyXHWUUACGLKRIMW-AWKPRQMBSA-N
MW686.12 g/mol
LogP1.66
Rot. Bonds9

About (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

(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 (PubChem CID 59432252) has the molecular formula C32H36ClN5O10 and a molecular weight of 686.12 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59432252
Molecular FormulaC32H36ClN5O10
Molecular Weight686.12 g/mol
Exact Mass685.22
IUPAC Name(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
SMILESCOc1ccc(NC(=O)c2cc(Cl)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1
InChIInChI=1S/C32H36ClN5O10/c1-37-10-3-11-38(13-12-37)19-6-4-17(5-7-19)29(42)36-24-21(30(43)35-23-9-8-20(46-2)16-34-23)14-18(33)15-22(24)47-32-27(41)25(39)26(40)28(48-32)31(44)45/h4-9,14-16,25-28,32,39-41H,3,10-13H2,1-2H3,(H,36,42)(H,44,45)(H,34,35,43)/t25-,26-,27+,28-,32+/m0/s1
InChIKeyXHWUUACGLKRIMW-AWKPRQMBSA-N
XLogP1.66
TPSA203.25 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500686.12
LogP ≤ 51.66
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (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 with MolForge

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Related Compounds

(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-[(4-fluorobenzoyl)amino]-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59432247
(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
N-[5-(azepan-1-yl)-2-pyridinyl]-4-methoxybenzamide
CID 39072257
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 10185995
2-(difluoromethoxy)-4-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]benzamide
CID 119045852
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-[3-hydroxy-2-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 59017240
4-methoxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-2-propan-2-yloxybenzamide
CID 119045853
N-[2-methoxy-6-[(4-methoxybenzoyl)amino]phenyl]-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 12972261
3-hydroxy-N-(4-methoxyphenyl)-2-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]benzamide;hydrochloride
CID 69442778
5-chloro-2-[(4-cyanobenzoyl)amino]-3-methoxy-N-[5-(2-trimethylsilylethynyl)-2-pyridinyl]benzamide
CID 142175187

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(NC(=O)c2cc(Cl)cc(O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)c2NC(=O)c2ccc(N3CCCN(C)CC3)cc2)nc1.
What is the InChIKey of (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?
The InChIKey is XHWUUACGLKRIMW-AWKPRQMBSA-N. The full InChI is InChI=1S/C32H36ClN5O10/c1-37-10-3-11-38(13-12-37)19-6-4-17(5-7-19)29(42)36-24-21(30(43)35-23-9-8-20(46-2)16-34-23)14-18(33)15-22(24)47-32-27(41)25(39)26(40)28(48-32)31(44)45/h4-9,14-16,25-28,32,39-41H,3,10-13H2,1-2H3,(H,36,42)(H,44,45)(H,34,35,43)/t25-,26-,27+,28-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 686.12 g/mol, XLogP of 1.66, 9 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-[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 is sourced from PubChem (CID 59432252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).