18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid

C98H151N25O26 — CID 91361781

About 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid

18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid (PubChem CID 91361781) has the molecular formula C98H151N25O26 and a molecular weight of 2095.43 g/mol. Its IUPAC name is 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 91361781
• Molecular Formula: C98H151N25O26
• Molecular Weight: 2095.43 g/mol
• Exact Mass: 2094.13
• IUPAC Name: 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C98H151N25O26/c1-2-3-29-67(87(136)118-70-36-39-80(128)105-41-24-23-31-66(86(101)135)114-91(140)73(48-61-52-108-65-30-22-21-28-64(61)65)119-88(137)68(32-25-42-107-98(102)103)115-90(139)72(47-60-26-17-16-18-27-60)121-95(144)77-50-63(125)56-123(77)96(70)145)116-93(142)75(51-99)122-92(141)74(49-62-53-104-59-111-62)120-89(138)69(35-38-78(100)126)117-94(143)76(57-124)113-83(131)55-110-84(132)58-149-46-45-148-44-43-106-81(129)40-37-71(97(146)147)112-82(130)54-109-79(127)33-19-14-12-10-8-6-4-5-7-9-11-13-15-20-34-85(133)134/h16-18,21-22,26-28,30,52-53,59,63,66-77,108,124-125H,2-15,19-20,23-25,29,31-51,54-58,99H2,1H3,(H2,100,126)(H2,101,135)(H,104,111)(H,105,128)(H,106,129)(H,109,127)(H,110,132)(H,112,130)(H,113,131)(H,114,140)(H,115,139)(H,116,142)(H,117,143)(H,118,136)(H,119,137)(H,120,138)(H,121,144)(H,122,141)(H,133,134)(H,146,147)(H4,102,103,107)/t63-,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+/m1/s1
• InChIKey: UETJEEWIJLJWKW-WKHTWRIUSA-N
• XLogP: -3.98
• TPSA: 808.90 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 27
• Rotatable Bonds: 64
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.43
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid (CID 91361781) is 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CN)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CNC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid?

The InChIKey is UETJEEWIJLJWKW-WKHTWRIUSA-N. The full InChI is InChI=1S/C98H151N25O26/c1-2-3-29-67(87(136)118-70-36-39-80(128)105-41-24-23-31-66(86(101)135)114-91(140)73(48-61-52-108-65-30-22-21-28-64(61)65)119-88(137)68(32-25-42-107-98(102)103)115-90(139)72(47-60-26-17-16-18-27-60)121-95(144)77-50-63(125)56-123(77)96(70)145)116-93(142)75(51-99)122-92(141)74(49-62-53-104-59-111-62)120-89(138)69(35-38-78(100)126)117-94(143)76(57-124)113-83(131)55-110-84(132)58-149-46-45-148-44-43-106-81(129)40-37-71(97(146)147)112-82(130)54-109-79(127)33-19-14-12-10-8-6-4-5-7-9-11-13-15-20-34-85(133)134/h16-18,21-22,26-28,30,52-53,59,63,66-77,108,124-125H,2-15,19-20,23-25,29,31-51,54-58,99H2,1H3,(H2,100,126)(H2,101,135)(H,104,111)(H,105,128)(H,106,129)(H,109,127)(H,110,132)(H,112,130)(H,113,131)(H,114,140)(H,115,139)(H,116,142)(H,117,143)(H,118,136)(H,119,137)(H,120,138)(H,121,144)(H,122,141)(H,133,134)(H,146,147)(H4,102,103,107)/t63-,66+,67+,68+,69+,70+,71+,72-,73+,74+,75+,76+,77+/m1/s1.

What are the key properties of 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid?

18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2095.43 g/mol, XLogP of -3.98, 64 rotatable bonds, 27 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[2-[[(1S)-4-[2-[2-[2-[[2-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-21-benzyl-18-(3-carbamimidamidopropyl)-12-carbamoyl-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-2-oxoethyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 91361781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).