(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene

C103H135N9O24S2 — CID 158454156

About (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene

(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene (PubChem CID 158454156) has the molecular formula C103H135N9O24S2 and a molecular weight of 1947.39 g/mol. Its IUPAC name is (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene.

Molecular Properties

• Compound Name: (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene
• PubChem CID: 158454156
• Molecular Formula: C103H135N9O24S2
• Molecular Weight: 1947.39 g/mol
• Exact Mass: 1945.91
• IUPAC Name: (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene
• SMILES: C.C/C=C/C(O)C(C)(C(=O)OC)C1C/C=C\C=C\C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(/C=C/C)OC(=O)CCC(=O)N[C@@H](C)CC)C/C=C\C=C\C=C\c2nc(co2)C(=O)O1.CC(=O)C[C@H]1CSSC[C@@H](C(=O)C[C@@H](C(N)=O)C(C)O)NC(=O)[C@H](C(C)C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.Cc1ccccc1
• InChI: InChI=1S/C48H59N3O14.C47H64N6O10S2.C7H8.CH4/c1-9-22-35(52)47(5,45(57)59-7)37-24-18-14-12-16-20-27-41-51-34(31-62-41)44(56)65-38(25-19-15-13-17-21-26-40-50-33(30-61-40)43(55)64-37)48(6,46(58)60-8)36(23-10-2)63-42(54)29-28-39(53)49-32(4)11-3;1-26(2)35-21-42(58)38(11-7-8-16-48)51-45(61)30(19-31-23-50-37-10-6-5-9-34(31)37)20-41(57)39(18-29-12-14-33(56)15-13-29)52-46(62)32(17-27(3)54)24-64-65-25-40(53-47(35)63)43(59)22-36(28(4)55)44(49)60;1-7-5-3-2-4-6-7;/h9-10,12-23,26-27,30-32,35-38,52H,11,24-25,28-29H2,1-8H3,(H,49,53);5-6,9-10,12-15,23,26,28,30,32,35-36,38-40,50,55-56H,7-8,11,16-22,24-25,48H2,1-4H3,(H2,49,60)(H,51,61)(H,52,62)(H,53,63);2-6H,1H3;1H4/b16-12+,17-13+,18-14-,19-15-,22-9+,23-10+,26-21+,27-20+;;;/t32-,35?,36?,37?,38?,47?,48?;28?,30-,32-,35-,36+,38-,39+,40-;;/m00../s1
• InChIKey: HEJBUOVYRJMIHB-YACBNJDTSA-N
• XLogP: 13.05
• TPSA: 513.83 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 29
• Rotatable Bonds: 30
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1947.39
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene?

The IUPAC name of (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene (CID 158454156) is (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene.

What is the SMILES notation for (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene?

The canonical SMILES for (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene is C.C/C=C/C(O)C(C)(C(=O)OC)C1C/C=C\C=C\C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(/C=C/C)OC(=O)CCC(=O)N[C@@H](C)CC)C/C=C\C=C\C=C\c2nc(co2)C(=O)O1.CC(=O)C[C@H]1CSSC[C@@H](C(=O)C[C@@H](C(N)=O)C(C)O)NC(=O)[C@H](C(C)C)CC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)CC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O.Cc1ccccc1.

What is the InChIKey of (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene?

The InChIKey is HEJBUOVYRJMIHB-YACBNJDTSA-N. The full InChI is InChI=1S/C48H59N3O14.C47H64N6O10S2.C7H8.CH4/c1-9-22-35(52)47(5,45(57)59-7)37-24-18-14-12-16-20-27-41-51-34(31-62-41)44(56)65-38(25-19-15-13-17-21-26-40-50-33(30-61-40)43(55)64-37)48(6,46(58)60-8)36(23-10-2)63-42(54)29-28-39(53)49-32(4)11-3;1-26(2)35-21-42(58)38(11-7-8-16-48)51-45(61)30(19-31-23-50-37-10-6-5-9-34(31)37)20-41(57)39(18-29-12-14-33(56)15-13-29)52-46(62)32(17-27(3)54)24-64-65-25-40(53-47(35)63)43(59)22-36(28(4)55)44(49)60;1-7-5-3-2-4-6-7;/h9-10,12-23,26-27,30-32,35-38,52H,11,24-25,28-29H2,1-8H3,(H,49,53);5-6,9-10,12-15,23,26,28,30,32,35-36,38-40,50,55-56H,7-8,11,16-22,24-25,48H2,1-4H3,(H2,49,60)(H,51,61)(H,52,62)(H,53,63);2-6H,1H3;1H4/b16-12+,17-13+,18-14-,19-15-,22-9+,23-10+,26-21+,27-20+;;;/t32-,35?,36?,37?,38?,47?,48?;28?,30-,32-,35-,36+,38-,39+,40-;;/m00../s1.

What are the key properties of (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene?

(2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene has a molecular weight of 1947.39 g/mol, XLogP of 13.05, 30 rotatable bonds, 10 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-[(4R,7S,10S,13S,16R,19R)-10-(4-aminobutyl)-16-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-19-(2-oxopropyl)-7-propan-2-yl-1,2-dithia-5,11,17-triazacycloicos-4-yl]-2-(1-hydroxyethyl)-4-oxobutanamide;methane;methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(2S)-butan-2-yl]amino]-4-oxobutanoyl]oxy-1-methoxy-2-methyl-1-oxohex-4-en-2-yl]-2,16-dioxo-3,13,17,27-tetraoxa-29,30-diazatricyclo[24.2.1.112,15]triaconta-1(28),6,8,10,12(30),14,20,22,24,26(29)-decaen-4-yl]-3-hydroxy-2-methylhex-4-enoate;toluene is sourced from PubChem (CID 158454156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).