methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

C74H102N18O15S2 — CID 136961408

About methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate

methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (PubChem CID 136961408) has the molecular formula C74H102N18O15S2 and a molecular weight of 1547.87 g/mol. Its IUPAC name is methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

Molecular Properties

• Compound Name: methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• PubChem CID: 136961408
• Molecular Formula: C74H102N18O15S2
• Molecular Weight: 1547.87 g/mol
• Exact Mass: 1546.72
• IUPAC Name: methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate
• SMILES: C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCCNC(=O)C[C@@H]2NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N5)C4=N3)C(CC)=C1C
• InChI: InChI=1S/C74H102N18O15S2/c1-13-40-35(7)44-25-46-37(9)42(62(85-46)60-61(73(106)107-12)64(97)59-38(10)47(86-63(59)60)27-49-41(14-2)36(8)45(83-49)26-48(40)82-44)18-19-56(94)77-21-16-22-78-57(95)28-52-69(102)88-50(23-33(3)4)67(100)81-39(11)65(98)90-53(30-93)70(103)89-51(24-34(5)6)68(101)91-55-32-109-108-31-54(92-72(55)105)71(104)87-43(17-15-20-79-74(75)76)66(99)80-29-58(96)84-52/h13,25-27,33-34,37,39,42-43,50-55,61,85,93,97H,1,14-24,28-32H2,2-12H3,(H,77,94)(H,78,95)(H,80,99)(H,81,100)(H,84,96)(H,87,104)(H,88,102)(H,89,103)(H,90,98)(H,91,101)(H,92,105)(H4,75,76,79)/b46-25-,48-26-,49-27-,62-60-/t37-,39-,42-,43-,50-,51-,52-,53-,54-,55-,61+/m0/s1
• InChIKey: PGFOTESMKXBPGJ-BPCUVOPVSA-N
• XLogP: 0.60
• TPSA: 500.37 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 22
• Rotatable Bonds: 21
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.87
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The IUPAC name of methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate (CID 136961408) is methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate.

What is the SMILES notation for methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The canonical SMILES for methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is C=CC1=C(C)C2=N/C1=C\C1=N/C(=C\C3=C(C)C4=C(O)[C@H](C(=O)OC)/C(=C5/N/C(=C\2)[C@@H](C)[C@@H]5CCC(=O)NCCCNC(=O)C[C@@H]2NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]5CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)C(=O)N5)C4=N3)C(CC)=C1C.

What is the InChIKey of methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

The InChIKey is PGFOTESMKXBPGJ-BPCUVOPVSA-N. The full InChI is InChI=1S/C74H102N18O15S2/c1-13-40-35(7)44-25-46-37(9)42(62(85-46)60-61(73(106)107-12)64(97)59-38(10)47(86-63(59)60)27-49-41(14-2)36(8)45(83-49)26-48(40)82-44)18-19-56(94)77-21-16-22-78-57(95)28-52-69(102)88-50(23-33(3)4)67(100)81-39(11)65(98)90-53(30-93)70(103)89-51(24-34(5)6)68(101)91-55-32-109-108-31-54(92-72(55)105)71(104)87-43(17-15-20-79-74(75)76)66(99)80-29-58(96)84-52/h13,25-27,33-34,37,39,42-43,50-55,61,85,93,97H,1,14-24,28-32H2,2-12H3,(H,77,94)(H,78,95)(H,80,99)(H,81,100)(H,84,96)(H,87,104)(H,88,102)(H,89,103)(H,90,98)(H,91,101)(H,92,105)(H4,75,76,79)/b46-25-,48-26-,49-27-,62-60-/t37-,39-,42-,43-,50-,51-,52-,53-,54-,55-,61+/m0/s1.

What are the key properties of methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate?

methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate has a molecular weight of 1547.87 g/mol, XLogP of 0.60, 21 rotatable bonds, 16 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R,21S,22S)-22-[3-[3-[[2-[(1R,4S,7S,10S,13S,16S,22S,25R)-22-[3-(diaminomethylideneamino)propyl]-7-(hydroxymethyl)-10-methyl-4,13-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,30-nonaoxo-27,28-dithia-2,5,8,11,14,17,20,23,31-nonazabicyclo[23.4.2]hentriacontan-16-yl]acetyl]amino]propylamino]-3-oxopropyl]-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaene-3-carboxylate is sourced from PubChem (CID 136961408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).