2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid

C90H92N16O20S — CID 161417512

About 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid

2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid (PubChem CID 161417512) has the molecular formula C90H92N16O20S and a molecular weight of 1749.88 g/mol. Its IUPAC name is 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid
• PubChem CID: 161417512
• Molecular Formula: C90H92N16O20S
• Molecular Weight: 1749.88 g/mol
• Exact Mass: 1748.64
• IUPAC Name: 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid
• SMILES: NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)C[C@@H](CC(=O)O)C(=O)N2)C(=O)CCC(C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
• InChI: InChI=1S/C90H92N16O20S/c91-76(111)43-71-87(123)105-70(40-55-45-93-46-97-55)86(122)101-66(83(119)99-64(78(92)114)19-9-12-30-95-89(127)98-54-21-24-60-59(39-54)88(124)126-90(60)61-25-22-56(107)41-74(61)125-75-42-57(108)23-26-62(75)90)27-28-72(109)49-33-50-35-51(34-49)80(116)103-69(36-53-44-96-63-18-8-7-17-58(53)63)85(121)102-67(31-47-13-3-1-4-14-47)73(110)37-52(38-77(112)113)81(117)100-65(20-10-11-29-94-79(50)115)82(118)104-68(84(120)106-71)32-48-15-5-2-6-16-48/h1-8,13-18,21-26,33-35,39,41-42,44-46,52,64-71,96,107-108H,9-12,19-20,27-32,36-38,40,43H2,(H2,91,111)(H2,92,114)(H,93,97)(H,94,115)(H,99,119)(H,100,117)(H,101,122)(H,102,121)(H,103,116)(H,104,118)(H,105,123)(H,106,120)(H,112,113)(H2,95,98,127)/t52-,64?,65-,66?,67+,68+,69-,70-,71+/m0/s1
• InChIKey: VWGWYHNUVVNWIE-MAQRPJPQSA-N
• XLogP: 3.79
• TPSA: 564.04 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 21
• Rotatable Bonds: 21
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1749.88
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid?

The IUPAC name of 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid (CID 161417512) is 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid.

What is the SMILES notation for 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid?

The canonical SMILES for 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid is NC(=O)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCCNC(=O)c3cc(cc(c3)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@H](Cc3ccccc3)C(=O)C[C@@H](CC(=O)O)C(=O)N2)C(=O)CCC(C(=O)NC(CCCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O.

What is the InChIKey of 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid?

The InChIKey is VWGWYHNUVVNWIE-MAQRPJPQSA-N. The full InChI is InChI=1S/C90H92N16O20S/c91-76(111)43-71-87(123)105-70(40-55-45-93-46-97-55)86(122)101-66(83(119)99-64(78(92)114)19-9-12-30-95-89(127)98-54-21-24-60-59(39-54)88(124)126-90(60)61-25-22-56(107)41-74(61)125-75-42-57(108)23-26-62(75)90)27-28-72(109)49-33-50-35-51(34-49)80(116)103-69(36-53-44-96-63-18-8-7-17-58(53)63)85(121)102-67(31-47-13-3-1-4-14-47)73(110)37-52(38-77(112)113)81(117)100-65(20-10-11-29-94-79(50)115)82(118)104-68(84(120)106-71)32-48-15-5-2-6-16-48/h1-8,13-18,21-26,33-35,39,41-42,44-46,52,64-71,96,107-108H,9-12,19-20,27-32,36-38,40,43H2,(H2,91,111)(H2,92,114)(H,93,97)(H,94,115)(H,99,119)(H,100,117)(H,101,122)(H,102,121)(H,103,116)(H,104,118)(H,105,123)(H,106,120)(H,112,113)(H2,95,98,127)/t52-,64?,65-,66?,67+,68+,69-,70-,71+/m0/s1.

What are the key properties of 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid?

2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid has a molecular weight of 1749.88 g/mol, XLogP of 3.79, 21 rotatable bonds, 18 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(10S,13R,16R,19S,22S,25R,28S)-7-[[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-8,11,14,17,20,26,29,34-octazatricyclo[17.13.6.13,31]nonatriaconta-1(32),2,31(39)-trien-22-yl]acetic acid is sourced from PubChem (CID 161417512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).