N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide

C52H45ClN6O12S — CID 176678844

IUPACN-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide
SMILESO=C(CCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C52H45ClN6O12S/c53-38-24-39-48(59-50(57-39)70-43-26-68-46-40(62)25-67-47(43)46)58-45(38)29-3-1-27(2-4-29)28-5-10-33(11-6-28)66-20-17-54-44(63)15-18-65-19-16-55-51(72)56-30-7-12-35-34(21-30)49(64)71-52(35)36-13-8-31(60)22-41(36)69-42-23-32(61)9-14-37(42)52/h1-14,21-24,40,43,46-47,60-62H,15-20,25-26H2,(H,54,63)(H2,55,56,72)(H,57,58,59)/t40-,43-,46-,47-/m1/s1
InChIKeyNILVZGCAQWPXOT-YPQHQFHRSA-N
MW1013.48 g/mol
LogP6.72
Rot. Bonds15

About N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide

N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide (PubChem CID 176678844) has the molecular formula C52H45ClN6O12S and a molecular weight of 1013.48 g/mol. Its IUPAC name is N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide.

Molecular Properties

Compound NameN-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide
PubChem CID176678844
Molecular FormulaC52H45ClN6O12S
Molecular Weight1013.48 g/mol
Exact Mass1012.25
IUPAC NameN-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide
SMILESO=C(CCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1
InChIInChI=1S/C52H45ClN6O12S/c53-38-24-39-48(59-50(57-39)70-43-26-68-46-40(62)25-67-47(43)46)58-45(38)29-3-1-27(2-4-29)28-5-10-33(11-6-28)66-20-17-54-44(63)15-18-65-19-16-55-51(72)56-30-7-12-35-34(21-30)49(64)71-52(35)36-13-8-31(60)22-41(36)69-42-23-32(61)9-14-37(42)52/h1-14,21-24,40,43,46-47,60-62H,15-20,25-26H2,(H,54,63)(H2,55,56,72)(H,57,58,59)/t40-,43-,46-,47-/m1/s1
InChIKeyNILVZGCAQWPXOT-YPQHQFHRSA-N
XLogP6.72
TPSA237.10 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.48
LogP ≤ 56.72
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?
The IUPAC name of N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide (CID 176678844) is N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide.
What is the SMILES notation for N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?
The canonical SMILES for N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide is O=C(CCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)NCCOc1ccc(-c2ccc(-c3nc4nc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3Cl)cc2)cc1.
What is the InChIKey of N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?
The InChIKey is NILVZGCAQWPXOT-YPQHQFHRSA-N. The full InChI is InChI=1S/C52H45ClN6O12S/c53-38-24-39-48(59-50(57-39)70-43-26-68-46-40(62)25-67-47(43)46)58-45(38)29-3-1-27(2-4-29)28-5-10-33(11-6-28)66-20-17-54-44(63)15-18-65-19-16-55-51(72)56-30-7-12-35-34(21-30)49(64)71-52(35)36-13-8-31(60)22-41(36)69-42-23-32(61)9-14-37(42)52/h1-14,21-24,40,43,46-47,60-62H,15-20,25-26H2,(H,54,63)(H2,55,56,72)(H,57,58,59)/t40-,43-,46-,47-/m1/s1.
What are the key properties of N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide?
N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide has a molecular weight of 1013.48 g/mol, XLogP of 6.72, 15 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[4-[2-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-6-chloro-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]phenoxy]ethyl]-3-[2-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]ethoxy]propanamide is sourced from PubChem (CID 176678844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).