[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

C161H176N12O27S9 — CID 158787361

IUPAC[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CC2(CCN(CCCn3nnc4cc(CCC[C@H](O)c5ccc(O)c(CO)c5)ccc43)CC2)C1)C(O)(c1cccs1)c1cccs1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)sc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=CCc1cc([C@@H](O)CCCc2ccc3c(c2)nnn3CCCN2CCC3(CC2)CC(OC(=O)C(O)(c2cccs2)c2cccs2)C3)ccc1O
InChIInChI=1S/C42H44N2O8S2.C42H44N2O7S3.C39H44N4O6S2.C38H44N4O6S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38;45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)54-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-52-37)38-8-3-22-53-38;44-20-13-29-24-28(10-12-34(29)46)33(45)6-1-5-27-9-11-32-31(23-27)40-41-43(32)17-4-16-42-18-14-38(15-19-42)25-30(26-38)49-37(47)39(48,35-7-2-21-50-35)36-8-3-22-51-36;43-25-28-22-27(10-12-33(28)45)32(44)6-1-5-26-9-11-31-30(21-26)39-40-42(31)16-4-15-41-17-13-37(14-18-41)23-29(24-37)48-36(46)38(47,34-7-2-19-49-34)35-8-3-20-50-35/h2*2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2;2-3,7-12,20-24,30,33,45-46,48H,1,4-6,13-19,25-26H2;2-3,7-12,19-22,29,32,43-45,47H,1,4-6,13-18,23-25H2/t2*34-;33-;32-/m0000/s1
InChIKeyIRVRSLVNLIPUJW-CKOLKFBQSA-N
MW2999.84 g/mol
LogP26.03
Rot. Bonds55

About [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate

[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (PubChem CID 158787361) has the molecular formula C161H176N12O27S9 and a molecular weight of 2999.84 g/mol. Its IUPAC name is [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Name[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
PubChem CID158787361
Molecular FormulaC161H176N12O27S9
Molecular Weight2999.84 g/mol
Exact Mass2997.03
IUPAC Name[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate
SMILESO=C(OC1CC2(CCN(CCCn3nnc4cc(CCC[C@H](O)c5ccc(O)c(CO)c5)ccc43)CC2)C1)C(O)(c1cccs1)c1cccs1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)sc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=CCc1cc([C@@H](O)CCCc2ccc3c(c2)nnn3CCCN2CCC3(CC2)CC(OC(=O)C(O)(c2cccs2)c2cccs2)C3)ccc1O
InChIInChI=1S/C42H44N2O8S2.C42H44N2O7S3.C39H44N4O6S2.C38H44N4O6S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38;45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)54-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-52-37)38-8-3-22-53-38;44-20-13-29-24-28(10-12-34(29)46)33(45)6-1-5-27-9-11-32-31(23-27)40-41-43(32)17-4-16-42-18-14-38(15-19-42)25-30(26-38)49-37(47)39(48,35-7-2-21-50-35)36-8-3-22-51-36;43-25-28-22-27(10-12-33(28)45)32(44)6-1-5-26-9-11-31-30(21-26)39-40-42(31)16-4-15-41-17-13-37(14-18-41)23-29(24-37)48-36(46)38(47,34-7-2-19-49-34)35-8-3-20-50-35/h2*2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2;2-3,7-12,20-24,30,33,45-46,48H,1,4-6,13-19,25-26H2;2-3,7-12,19-22,29,32,43-45,47H,1,4-6,13-18,23-25H2/t2*34-;33-;32-/m0000/s1
InChIKeyIRVRSLVNLIPUJW-CKOLKFBQSA-N
XLogP26.03
TPSA550.92 Ų
H-Bond Donors13
H-Bond Acceptors48
Rotatable Bonds55
Heavy Atoms209
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002999.84
LogP ≤ 526.03
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate (CID 158787361) is [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is O=C(OC1CC2(CCN(CCCn3nnc4cc(CCC[C@H](O)c5ccc(O)c(CO)c5)ccc43)CC2)C1)C(O)(c1cccs1)c1cccs1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)oc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=C1C=Cc2c([C@@H](O)CCCc3ccc4c(c3)sc(=O)n4CCCN3CCC4(CC3)CC(OC(=O)C(O)(c3cccs3)c3cccs3)C4)ccc(O)c2C1.O=CCc1cc([C@@H](O)CCCc2ccc3c(c2)nnn3CCCN2CCC3(CC2)CC(OC(=O)C(O)(c2cccs2)c2cccs2)C3)ccc1O.
What is the InChIKey of [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
The InChIKey is IRVRSLVNLIPUJW-CKOLKFBQSA-N. The full InChI is InChI=1S/C42H44N2O8S2.C42H44N2O7S3.C39H44N4O6S2.C38H44N4O6S2/c45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)52-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-53-37)38-8-3-22-54-38;45-28-10-11-30-31(12-14-35(47)32(30)24-28)34(46)6-1-5-27-9-13-33-36(23-27)54-40(49)44(33)18-4-17-43-19-15-41(16-20-43)25-29(26-41)51-39(48)42(50,37-7-2-21-52-37)38-8-3-22-53-38;44-20-13-29-24-28(10-12-34(29)46)33(45)6-1-5-27-9-11-32-31(23-27)40-41-43(32)17-4-16-42-18-14-38(15-19-42)25-30(26-38)49-37(47)39(48,35-7-2-21-50-35)36-8-3-22-51-36;43-25-28-22-27(10-12-33(28)45)32(44)6-1-5-26-9-11-31-30(21-26)39-40-42(31)16-4-15-41-17-13-37(14-18-41)23-29(24-37)48-36(46)38(47,34-7-2-19-49-34)35-8-3-20-50-35/h2*2-3,7-14,21-23,29,34,46-47,50H,1,4-6,15-20,24-26H2;2-3,7-12,20-24,30,33,45-46,48H,1,4-6,13-19,25-26H2;2-3,7-12,19-22,29,32,43-45,47H,1,4-6,13-18,23-25H2/t2*34-;33-;32-/m0000/s1.
What are the key properties of [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate?
[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate has a molecular weight of 2999.84 g/mol, XLogP of 26.03, 55 rotatable bonds, 13 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(hydroxymethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[5-[(4S)-4-hydroxy-4-[4-hydroxy-3-(2-oxoethyl)phenyl]butyl]benzotriazol-1-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzothiazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate;[7-[3-[6-[(4S)-4-hydroxy-4-(4-hydroxy-6-oxo-5H-naphthalen-1-yl)butyl]-2-oxo-1,3-benzoxazol-3-yl]propyl]-7-azaspiro[3.5]nonan-2-yl] 2-hydroxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 158787361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).