methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate

C58H74N10O13S — CID 131953230

IUPACmethyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate
SMILESCOC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@@H]2CCCN2C(=O)CCCCC(CC(=O)Nc2cccc3cccnc23)c2ccc(cc2)C[C@@H](C(=O)OC)NC1=O
InChIInChI=1S/C58H74N10O13S/c1-33-34(2)52(35(3)40-31-58(4,5)81-51(33)40)82(77,78)67-57(59)61-26-12-18-42-53(73)62-32-47(70)64-43(30-49(72)79-6)54(74)66-44(56(76)80-7)28-36-21-23-37(24-22-36)39(14-8-9-20-48(71)68-27-13-19-45(68)55(75)65-42)29-46(69)63-41-17-10-15-38-16-11-25-60-50(38)41/h10-11,15-17,21-25,39,42-45H,8-9,12-14,18-20,26-32H2,1-7H3,(H,62,73)(H,63,69)(H,64,70)(H,65,75)(H,66,74)(H3,59,61,67)/t39?,42-,43-,44-,45-/m0/s1
InChIKeyCPXUGBJLWHBOSB-VCLHPFGWSA-N
MW1151.35 g/mol
LogP3.47
Rot. Bonds12

About methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate

methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate (PubChem CID 131953230) has the molecular formula C58H74N10O13S and a molecular weight of 1151.35 g/mol. Its IUPAC name is methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate.

Molecular Properties

Compound Namemethyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate
PubChem CID131953230
Molecular FormulaC58H74N10O13S
Molecular Weight1151.35 g/mol
Exact Mass1150.52
IUPAC Namemethyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate
SMILESCOC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@@H]2CCCN2C(=O)CCCCC(CC(=O)Nc2cccc3cccnc23)c2ccc(cc2)C[C@@H](C(=O)OC)NC1=O
InChIInChI=1S/C58H74N10O13S/c1-33-34(2)52(35(3)40-31-58(4,5)81-51(33)40)82(77,78)67-57(59)61-26-12-18-42-53(73)62-32-47(70)64-43(30-49(72)79-6)54(74)66-44(56(76)80-7)28-36-21-23-37(24-22-36)39(14-8-9-20-48(71)68-27-13-19-45(68)55(75)65-42)29-46(69)63-41-17-10-15-38-16-11-25-60-50(38)41/h10-11,15-17,21-25,39,42-45H,8-9,12-14,18-20,26-32H2,1-7H3,(H,62,73)(H,63,69)(H,64,70)(H,65,75)(H,66,74)(H3,59,61,67)/t39?,42-,43-,44-,45-/m0/s1
InChIKeyCPXUGBJLWHBOSB-VCLHPFGWSA-N
XLogP3.47
TPSA325.08 Ų
H-Bond Donors7
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001151.35
LogP ≤ 53.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate?
The IUPAC name of methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate (CID 131953230) is methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate.
What is the SMILES notation for methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate?
The canonical SMILES for methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate is COC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\N)NS(=O)(=O)c2c(C)c(C)c3c(c2C)CC(C)(C)O3)NC(=O)[C@@H]2CCCN2C(=O)CCCCC(CC(=O)Nc2cccc3cccnc23)c2ccc(cc2)C[C@@H](C(=O)OC)NC1=O.
What is the InChIKey of methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate?
The InChIKey is CPXUGBJLWHBOSB-VCLHPFGWSA-N. The full InChI is InChI=1S/C58H74N10O13S/c1-33-34(2)52(35(3)40-31-58(4,5)81-51(33)40)82(77,78)67-57(59)61-26-12-18-42-53(73)62-32-47(70)64-43(30-49(72)79-6)54(74)66-44(56(76)80-7)28-36-21-23-37(24-22-36)39(14-8-9-20-48(71)68-27-13-19-45(68)55(75)65-42)29-46(69)63-41-17-10-15-38-16-11-25-60-50(38)41/h10-11,15-17,21-25,39,42-45H,8-9,12-14,18-20,26-32H2,1-7H3,(H,62,73)(H,63,69)(H,64,70)(H,65,75)(H,66,74)(H3,59,61,67)/t39?,42-,43-,44-,45-/m0/s1.
What are the key properties of methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate?
methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate has a molecular weight of 1151.35 g/mol, XLogP of 3.47, 12 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (12S,15S,21S,24S)-15-[3-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]propyl]-21-(2-methoxy-2-oxoethyl)-7,13,16,19,22-pentaoxo-2-[2-oxo-2-(quinolin-8-ylamino)ethyl]-8,14,17,20,23-pentazatricyclo[24.2.2.08,12]triaconta-1(29),26(30),27-triene-24-carboxylate is sourced from PubChem (CID 131953230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).