16-[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]-16-oxohexadecanoic acid

C89H137N23O22 — CID 91094573

About 16-[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]-16-oxohexadecanoic acid

16-[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]-16-oxohexadecanoic acid (PubChem CID 91094573) has the molecular formula C89H137N23O22 and a molecular weight of 1881.21 g/mol. Its IUPAC name is 16-[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]-16-oxohexadecanoic acid.

Molecular Properties

• Compound Name: 16-[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]-16-oxohexadecanoic acid
• PubChem CID: 91094573
• Molecular Formula: C89H137N23O22
• Molecular Weight: 1881.21 g/mol
• Exact Mass: 1880.03
• IUPAC Name: 16-[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]-16-oxohexadecanoic 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)CCCCCCCCCCCCCCC(=O)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C89H137N23O22/c1-2-3-27-62(105-85(129)69(47-90)111-84(128)68(45-57-49-95-54-101-57)109-81(125)64(33-35-72(91)115)106-86(130)70(52-113)102-75(118)50-100-76(119)53-134-42-41-133-40-39-97-73(116)31-17-12-10-8-6-4-5-7-9-11-13-18-32-77(120)121)79(123)107-65-34-36-74(117)96-37-22-21-29-61(78(92)122)103-83(127)67(44-56-48-99-60-28-20-19-26-59(56)60)108-80(124)63(30-23-38-98-89(93)94)104-82(126)66(43-55-24-15-14-16-25-55)110-87(131)71-46-58(114)51-112(71)88(65)132/h14-16,19-20,24-26,28,48-49,54,58,61-71,99,113-114H,2-13,17-18,21-23,27,29-47,50-53,90H2,1H3,(H2,91,115)(H2,92,122)(H,95,101)(H,96,117)(H,97,116)(H,100,119)(H,102,118)(H,103,127)(H,104,126)(H,105,129)(H,106,130)(H,107,123)(H,108,124)(H,109,125)(H,110,131)(H,111,128)(H,120,121)(H4,93,94,98)/t58-,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71+/m1/s1
• InChIKey: BQCCGDAIRVFZJB-OVNLGLJCSA-N
• XLogP: -3.22
• TPSA: 713.40 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 24
• Rotatable Bonds: 55
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1881.21
LogP ≤ 5	-3.22
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	24

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 16-[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]-16-oxohexadecanoic acid?

The IUPAC name of 16-[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]-16-oxohexadecanoic acid (CID 91094573) is 16-[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]-16-oxohexadecanoic acid.

What is the SMILES notation for 16-[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]-16-oxohexadecanoic acid?

The canonical SMILES for 16-[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]-16-oxohexadecanoic 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)CCCCCCCCCCCCCCC(=O)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 16-[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]-16-oxohexadecanoic acid?

The InChIKey is BQCCGDAIRVFZJB-OVNLGLJCSA-N. The full InChI is InChI=1S/C89H137N23O22/c1-2-3-27-62(105-85(129)69(47-90)111-84(128)68(45-57-49-95-54-101-57)109-81(125)64(33-35-72(91)115)106-86(130)70(52-113)102-75(118)50-100-76(119)53-134-42-41-133-40-39-97-73(116)31-17-12-10-8-6-4-5-7-9-11-13-18-32-77(120)121)79(123)107-65-34-36-74(117)96-37-22-21-29-61(78(92)122)103-83(127)67(44-56-48-99-60-28-20-19-26-59(56)60)108-80(124)63(30-23-38-98-89(93)94)104-82(126)66(43-55-24-15-14-16-25-55)110-87(131)71-46-58(114)51-112(71)88(65)132/h14-16,19-20,24-26,28,48-49,54,58,61-71,99,113-114H,2-13,17-18,21-23,27,29-47,50-53,90H2,1H3,(H2,91,115)(H2,92,122)(H,95,101)(H,96,117)(H,97,116)(H,100,119)(H,102,118)(H,103,127)(H,104,126)(H,105,129)(H,106,130)(H,107,123)(H,108,124)(H,109,125)(H,110,131)(H,111,128)(H,120,121)(H4,93,94,98)/t58-,61+,62+,63+,64+,65+,66-,67+,68+,69+,70+,71+/m1/s1.

What are the key properties of 16-[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]-16-oxohexadecanoic acid?

16-[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]-16-oxohexadecanoic acid has a molecular weight of 1881.21 g/mol, XLogP of -3.22, 55 rotatable bonds, 24 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[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]-16-oxohexadecanoic acid is sourced from PubChem (CID 91094573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).