2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid

C31H36ClN5O8S — CID 174067431

IUPAC2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2nc(-c3ccc(-c4ccc(CN5CC(CNCC(O)C(O)[C@@H](O)C(O)CO)C5)cc4O)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C31H36ClN5O8S/c32-21-8-22-30(36-31(34-22)46-15-26(42)43)35-27(21)19-4-2-18(3-5-19)20-6-1-16(7-23(20)39)11-37-12-17(13-37)9-33-10-24(40)28(44)29(45)25(41)14-38/h1-8,17,24-25,28-29,33,38-41,44-45H,9-15H2,(H,42,43)(H,34,35,36)/t24?,25?,28?,29-/m0/s1
InChIKeyHZGPHNLOGQXMSQ-YQTHSLMWSA-N
MW674.18 g/mol
LogP1.28
Rot. Bonds15

About 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid

2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid (PubChem CID 174067431) has the molecular formula C31H36ClN5O8S and a molecular weight of 674.18 g/mol. Its IUPAC name is 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid
PubChem CID174067431
Molecular FormulaC31H36ClN5O8S
Molecular Weight674.18 g/mol
Exact Mass673.20
IUPAC Name2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid
SMILESO=C(O)CSc1nc2nc(-c3ccc(-c4ccc(CN5CC(CNCC(O)C(O)[C@@H](O)C(O)CO)C5)cc4O)cc3)c(Cl)cc2[nH]1
InChIInChI=1S/C31H36ClN5O8S/c32-21-8-22-30(36-31(34-22)46-15-26(42)43)35-27(21)19-4-2-18(3-5-19)20-6-1-16(7-23(20)39)11-37-12-17(13-37)9-33-10-24(40)28(44)29(45)25(41)14-38/h1-8,17,24-25,28-29,33,38-41,44-45H,9-15H2,(H,42,43)(H,34,35,36)/t24?,25?,28?,29-/m0/s1
InChIKeyHZGPHNLOGQXMSQ-YQTHSLMWSA-N
XLogP1.28
TPSA215.52 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.18
LogP ≤ 51.28
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid (CID 174067431) is 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid is O=C(O)CSc1nc2nc(-c3ccc(-c4ccc(CN5CC(CNCC(O)C(O)[C@@H](O)C(O)CO)C5)cc4O)cc3)c(Cl)cc2[nH]1.
What is the InChIKey of 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid?
The InChIKey is HZGPHNLOGQXMSQ-YQTHSLMWSA-N. The full InChI is InChI=1S/C31H36ClN5O8S/c32-21-8-22-30(36-31(34-22)46-15-26(42)43)35-27(21)19-4-2-18(3-5-19)20-6-1-16(7-23(20)39)11-37-12-17(13-37)9-33-10-24(40)28(44)29(45)25(41)14-38/h1-8,17,24-25,28-29,33,38-41,44-45H,9-15H2,(H,42,43)(H,34,35,36)/t24?,25?,28?,29-/m0/s1.
What are the key properties of 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid?
2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid has a molecular weight of 674.18 g/mol, XLogP of 1.28, 15 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-5-[4-[2-hydroxy-4-[[3-[[[(4S)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]methyl]phenyl]phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]sulfanyl]acetic acid is sourced from PubChem (CID 174067431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).