(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

C32H34ClFN4O9 — CID 59432247

IUPAC(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
SMILESCN1CCCN(c2ccc(C(=O)Nc3c(NC(=O)c4ccc(F)cc4)cc(Cl)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC1
InChIInChI=1S/C32H34ClFN4O9/c1-37-11-2-12-38(14-13-37)21-9-5-18(6-10-21)30(43)36-24-22(35-29(42)17-3-7-20(34)8-4-17)15-19(33)16-23(24)46-32-27(41)25(39)26(40)28(47-32)31(44)45/h3-10,15-16,25-28,32,39-41H,2,11-14H2,1H3,(H,35,42)(H,36,43)(H,44,45)/t25-,26-,27+,28-,32+/m0/s1
InChIKeyLOIYUYIRCRSREY-AWKPRQMBSA-N
MW673.09 g/mol
LogP2.40
Rot. Bonds8

About (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

(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 (PubChem CID 59432247) has the molecular formula C32H34ClFN4O9 and a molecular weight of 673.09 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59432247
Molecular FormulaC32H34ClFN4O9
Molecular Weight673.09 g/mol
Exact Mass672.20
IUPAC Name(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
SMILESCN1CCCN(c2ccc(C(=O)Nc3c(NC(=O)c4ccc(F)cc4)cc(Cl)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC1
InChIInChI=1S/C32H34ClFN4O9/c1-37-11-2-12-38(14-13-37)21-9-5-18(6-10-21)30(43)36-24-22(35-29(42)17-3-7-20(34)8-4-17)15-19(33)16-23(24)46-32-27(41)25(39)26(40)28(47-32)31(44)45/h3-10,15-16,25-28,32,39-41H,2,11-14H2,1H3,(H,35,42)(H,36,43)(H,44,45)/t25-,26-,27+,28-,32+/m0/s1
InChIKeyLOIYUYIRCRSREY-AWKPRQMBSA-N
XLogP2.40
TPSA181.13 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.09
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCCN(c2ccc(C(=O)Nc3c(NC(=O)c4ccc(F)cc4)cc(Cl)cc3O[C@@H]3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)CC1.
What is the InChIKey of (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?
The InChIKey is LOIYUYIRCRSREY-AWKPRQMBSA-N. The full InChI is InChI=1S/C32H34ClFN4O9/c1-37-11-2-12-38(14-13-37)21-9-5-18(6-10-21)30(43)36-24-22(35-29(42)17-3-7-20(34)8-4-17)15-19(33)16-23(24)46-32-27(41)25(39)26(40)28(47-32)31(44)45/h3-10,15-16,25-28,32,39-41H,2,11-14H2,1H3,(H,35,42)(H,36,43)(H,44,45)/t25-,26-,27+,28-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 673.09 g/mol, XLogP of 2.40, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59432247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).