methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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

C108H138N16O26 — CID 161097837

About methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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

methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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 (PubChem CID 161097837) has the molecular formula C108H138N16O26 and a molecular weight of 2076.38 g/mol. Its IUPAC name is methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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.

Molecular Properties

• Compound Name: methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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
• PubChem CID: 161097837
• Molecular Formula: C108H138N16O26
• Molecular Weight: 2076.38 g/mol
• Exact Mass: 2075.00
• IUPAC Name: methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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
• SMILES: [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)OC(/C=C/C)C(C)(C(=O)OC)C1C/C=C\C=C\C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(O)/C=C/C)C/C=C\C=C\C=C\c2nc(co2)C(=O)O1)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=C)N
• InChI: InChI=1S/C108H138N16O26/c1-10-28-88(131)107(6,104(142)144-8)90-35-18-14-12-16-20-38-95-120-82(63-147-95)103(141)150-91(36-19-15-13-17-21-37-94-119-81(62-146-94)102(140)149-90)108(7,105(143)145-9)89(29-11-2)148-96(134)46-45-92(132)113-47-25-24-30-68(97(135)121-78(50-65(3)4)86(129)55-69(31-26-48-114-106(110)111)101(139)124-49-27-34-83(124)100(138)116-58-66(5)109)54-85(128)79(51-67-39-41-74(126)42-40-67)122-99(137)72(61-125)57-87(130)80(53-71-59-115-76-33-23-22-32-75(71)76)123-98(136)70(52-73-60-112-64-117-73)56-84(127)77-43-44-93(133)118-77/h10-23,28-29,32-33,37-42,59-60,62-65,68-70,72,77-80,83,88-91,115,125-126,131H,5,24-27,30-31,34-36,43-58,61,109H2,1-4,6-9H3,(H,112,117)(H,113,132)(H,116,138)(H,118,133)(H,121,135)(H,122,137)(H,123,136)(H4,110,111,114)/b16-12+,17-13+,18-14-,19-15-,28-10+,29-11+,37-21+,38-20+/t68-,69-,70-,72+,77+,78+,79+,80+,83+,88?,89?,90?,91?,107?,108?/m1/s1
• InChIKey: UIAIGSJTBZQSOR-BVQOTBDRSA-N
• XLogP: 7.86
• TPSA: 639.83 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 31
• Rotatable Bonds: 52
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2076.38
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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?

The IUPAC name of methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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 (CID 161097837) is methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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.

What is the SMILES notation for methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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?

The canonical SMILES for methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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 is [H]/N=C(\N)NCCC[C@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCNC(=O)CCC(=O)OC(/C=C/C)C(C)(C(=O)OC)C1C/C=C\C=C\C=C\c2nc(co2)C(=O)OC(C(C)(C(=O)OC)C(O)/C=C/C)C/C=C\C=C\C=C\c2nc(co2)C(=O)O1)CC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)[C@@H]1CCC(=O)N1)Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)NCC(=C)N.

What is the InChIKey of methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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?

The InChIKey is UIAIGSJTBZQSOR-BVQOTBDRSA-N. The full InChI is InChI=1S/C108H138N16O26/c1-10-28-88(131)107(6,104(142)144-8)90-35-18-14-12-16-20-38-95-120-82(63-147-95)103(141)150-91(36-19-15-13-17-21-37-94-119-81(62-146-94)102(140)149-90)108(7,105(143)145-9)89(29-11-2)148-96(134)46-45-92(132)113-47-25-24-30-68(97(135)121-78(50-65(3)4)86(129)55-69(31-26-48-114-106(110)111)101(139)124-49-27-34-83(124)100(138)116-58-66(5)109)54-85(128)79(51-67-39-41-74(126)42-40-67)122-99(137)72(61-125)57-87(130)80(53-71-59-115-76-33-23-22-32-75(71)76)123-98(136)70(52-73-60-112-64-117-73)56-84(127)77-43-44-93(133)118-77/h10-23,28-29,32-33,37-42,59-60,62-65,68-70,72,77-80,83,88-91,115,125-126,131H,5,24-27,30-31,34-36,43-58,61,109H2,1-4,6-9H3,(H,112,117)(H,113,132)(H,116,138)(H,118,133)(H,121,135)(H,122,137)(H,123,136)(H4,110,111,114)/b16-12+,17-13+,18-14-,19-15-,28-10+,29-11+,37-21+,38-20+/t68-,69-,70-,72+,77+,78+,79+,80+,83+,88?,89?,90?,91?,107?,108?/m1/s1.

What are the key properties of methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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?

methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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 has a molecular weight of 2076.38 g/mol, XLogP of 7.86, 52 rotatable bonds, 15 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E)-2-[(6Z,8E,10E,20Z,22E,24E)-18-[(E)-3-[4-[[(5R,8S)-5-[[(4S,7R)-7-[(2S)-2-(2-aminoprop-2-enylcarbamoyl)pyrrolidine-1-carbonyl]-10-carbamimidamido-2-methyl-5-oxodecan-4-yl]carbamoyl]-8-[[(2S,5S)-2-(hydroxymethyl)-5-[[(2R)-2-(1H-imidazol-5-ylmethyl)-4-oxo-4-[(2S)-5-oxopyrrolidin-2-yl]butanoyl]amino]-6-(1H-indol-3-yl)-4-oxohexanoyl]amino]-9-(4-hydroxyphenyl)-7-oxononyl]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 is sourced from PubChem (CID 161097837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).