2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid

C88H90N18O20S — CID 134220897

IUPAC2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid
SMILESNC(=O)CC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)NCC(C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)C(Cc2c[nH]cn2)NC1=O
InChIInChI=1S/C88H90N18O20S/c89-72(109)39-67-83(121)103-66(36-52-42-91-44-96-52)82(120)106-69(85(123)98-61(74(90)112)19-9-12-28-93-87(127)97-51-21-24-57-56(35-51)86(124)126-88(57)58-25-22-53(107)37-70(58)125-71-38-54(108)23-26-59(71)88)43-95-76(114)48-31-47-32-49(33-48)77(115)100-65(34-50-41-94-60-18-8-7-17-55(50)60)81(119)102-64(30-46-15-5-2-6-16-46)80(118)105-68(40-73(110)111)84(122)99-62(20-10-11-27-92-75(47)113)78(116)101-63(79(117)104-67)29-45-13-3-1-4-14-45/h1-8,13-18,21-26,31-33,35,37-38,41-42,44,61-69,94,107-108H,9-12,19-20,27-30,34,36,39-40,43H2,(H2,89,109)(H2,90,112)(H,91,96)(H,92,113)(H,95,114)(H,98,123)(H,99,122)(H,100,115)(H,101,116)(H,102,119)(H,103,121)(H,104,117)(H,105,118)(H,106,120)(H,110,111)(H2,93,97,127)/t61-,62?,63?,64+,65-,66?,67?,68-,69?/m0/s1
InChIKeyRBWMQYHOHMWOQA-WYBHIUHKSA-N
MW1751.86 g/mol
LogP1.47
Rot. Bonds21

About 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid

2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid (PubChem CID 134220897) has the molecular formula C88H90N18O20S and a molecular weight of 1751.86 g/mol. Its IUPAC name is 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid.

Molecular Properties

Compound Name2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid
PubChem CID134220897
Molecular FormulaC88H90N18O20S
Molecular Weight1751.86 g/mol
Exact Mass1750.63
IUPAC Name2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid
SMILESNC(=O)CC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)NCC(C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)C(Cc2c[nH]cn2)NC1=O
InChIInChI=1S/C88H90N18O20S/c89-72(109)39-67-83(121)103-66(36-52-42-91-44-96-52)82(120)106-69(85(123)98-61(74(90)112)19-9-12-28-93-87(127)97-51-21-24-57-56(35-51)86(124)126-88(57)58-25-22-53(107)37-70(58)125-71-38-54(108)23-26-59(71)88)43-95-76(114)48-31-47-32-49(33-48)77(115)100-65(34-50-41-94-60-18-8-7-17-55(50)60)81(119)102-64(30-46-15-5-2-6-16-46)80(118)105-68(40-73(110)111)84(122)99-62(20-10-11-27-92-75(47)113)78(116)101-63(79(117)104-67)29-45-13-3-1-4-14-45/h1-8,13-18,21-26,31-33,35,37-38,41-42,44,61-69,94,107-108H,9-12,19-20,27-30,34,36,39-40,43H2,(H2,89,109)(H2,90,112)(H,91,96)(H,92,113)(H,95,114)(H,98,123)(H,99,122)(H,100,115)(H,101,116)(H,102,119)(H,103,121)(H,104,117)(H,105,118)(H,106,120)(H,110,111)(H2,93,97,127)/t61-,62?,63?,64+,65-,66?,67?,68-,69?/m0/s1
InChIKeyRBWMQYHOHMWOQA-WYBHIUHKSA-N
XLogP1.47
TPSA588.10 Ų
H-Bond Donors20
H-Bond Acceptors21
Rotatable Bonds21
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001751.86
LogP ≤ 51.47
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid?
The IUPAC name of 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid (CID 134220897) is 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid.
What is the SMILES notation for 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid?
The canonical SMILES for 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid is NC(=O)CC1NC(=O)C(Cc2ccccc2)NC(=O)C2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)N[C@@H](CC(=O)O)C(=O)N2)C(=O)NCC(C(=O)N[C@@H](CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)C(Cc2c[nH]cn2)NC1=O.
What is the InChIKey of 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid?
The InChIKey is RBWMQYHOHMWOQA-WYBHIUHKSA-N. The full InChI is InChI=1S/C88H90N18O20S/c89-72(109)39-67-83(121)103-66(36-52-42-91-44-96-52)82(120)106-69(85(123)98-61(74(90)112)19-9-12-28-93-87(127)97-51-21-24-57-56(35-51)86(124)126-88(57)58-25-22-53(107)37-70(58)125-71-38-54(108)23-26-59(71)88)43-95-76(114)48-31-47-32-49(33-48)77(115)100-65(34-50-41-94-60-18-8-7-17-55(50)60)81(119)102-64(30-46-15-5-2-6-16-46)80(118)105-68(40-73(110)111)84(122)99-62(20-10-11-27-92-75(47)113)78(116)101-63(79(117)104-67)29-45-13-3-1-4-14-45/h1-8,13-18,21-26,31-33,35,37-38,41-42,44,61-69,94,107-108H,9-12,19-20,27-30,34,36,39-40,43H2,(H2,89,109)(H2,90,112)(H,91,96)(H,92,113)(H,95,114)(H,98,123)(H,99,122)(H,100,115)(H,101,116)(H,102,119)(H,103,121)(H,104,117)(H,105,118)(H,106,120)(H,110,111)(H2,93,97,127)/t61-,62?,63?,64+,65-,66?,67?,68-,69?/m0/s1.
What are the key properties of 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid?
2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid has a molecular weight of 1751.86 g/mol, XLogP of 1.47, 21 rotatable bonds, 20 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(22S,25R,28S)-7-[[(2S)-1-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)carbamothioylamino]-1-oxohexan-2-yl]carbamoyl]-13-(2-amino-2-oxoethyl)-16,25-dibenzyl-10-(1H-imidazol-4-ylmethyl)-28-(1H-indol-3-ylmethyl)-4,9,12,15,18,21,24,27,30,33-decaoxo-5,8,11,14,17,20,23,26,29,34-decazatricyclo[17.13.6.13,31]nonatriaconta-1,3(39),31-trien-22-yl]acetic acid is sourced from PubChem (CID 134220897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).