(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

C31H33Cl2N5O9 — CID 59432238

IUPAC(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
SMILESCN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C31H33Cl2N5O9/c1-37-9-2-10-38(12-11-37)19-6-3-16(4-7-19)28(42)36-23-20(29(43)35-22-8-5-17(32)15-34-22)13-18(33)14-21(23)46-31-26(41)24(39)25(40)27(47-31)30(44)45/h3-8,13-15,24-27,31,39-41H,2,9-12H2,1H3,(H,36,42)(H,44,45)(H,34,35,43)/t24-,25-,26+,27-,31+/m0/s1
InChIKeyGBLUBCSLYLIPET-KWONYSJQSA-N
MW690.54 g/mol
LogP2.31
Rot. Bonds8

About (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

(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 (PubChem CID 59432238) has the molecular formula C31H33Cl2N5O9 and a molecular weight of 690.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59432238
Molecular FormulaC31H33Cl2N5O9
Molecular Weight690.54 g/mol
Exact Mass689.17
IUPAC Name(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
SMILESCN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIInChI=1S/C31H33Cl2N5O9/c1-37-9-2-10-38(12-11-37)19-6-3-16(4-7-19)28(42)36-23-20(29(43)35-22-8-5-17(32)15-34-22)13-18(33)14-21(23)46-31-26(41)24(39)25(40)27(47-31)30(44)45/h3-8,13-15,24-27,31,39-41H,2,9-12H2,1H3,(H,36,42)(H,44,45)(H,34,35,43)/t24-,25-,26+,27-,31+/m0/s1
InChIKeyGBLUBCSLYLIPET-KWONYSJQSA-N
XLogP2.31
TPSA194.02 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500690.54
LogP ≤ 52.31
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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-[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
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]benzamide
CID 10185995
5-chloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1,4-diazepan-1-yl)benzoyl]amino]benzamide
CID 21075332
N-[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]-3,5-difluoro-4-(4-methyl-1,4-diazepan-1-yl)benzamide
CID 21075304
2-[5-chloro-3-[(5-chloro-2-pyridinyl)carbamoyl]-2-[[4-(pyrrolidine-1-carboximidoyl)benzoyl]amino]phenoxy]acetic acid
CID 18727661
tert-butyl 4-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-fluorophenyl]carbamoyl]phenyl]-1,4-diazepane-1-carboxylate
CID 21075308
5-chloro-N-(5-chloro-2-pyridinyl)-3-methoxy-2-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 18727880
3,5-dichloro-N-(5-chloro-2-pyridinyl)-2-[[4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoyl]amino]benzamide
CID 10207342
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCN(c2ccc(C(=O)Nc3c(O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]4O)cc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is GBLUBCSLYLIPET-KWONYSJQSA-N. The full InChI is InChI=1S/C31H33Cl2N5O9/c1-37-9-2-10-38(12-11-37)19-6-3-16(4-7-19)28(42)36-23-20(29(43)35-22-8-5-17(32)15-34-22)13-18(33)14-21(23)46-31-26(41)24(39)25(40)27(47-31)30(44)45/h3-8,13-15,24-27,31,39-41H,2,9-12H2,1H3,(H,36,42)(H,44,45)(H,34,35,43)/t24-,25-,26+,27-,31+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 690.54 g/mol, XLogP of 2.31, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59432238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).