5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid

C90H139N21O20 — CID 91293244

About 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid

5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid (PubChem CID 91293244) has the molecular formula C90H139N21O20 and a molecular weight of 1835.23 g/mol. Its IUPAC name is 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 91293244
• Molecular Formula: C90H139N21O20
• Molecular Weight: 1835.23 g/mol
• Exact Mass: 1834.05
• IUPAC Name: 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C(CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCC)C(C)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C90H139N21O20/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-75(117)100-65(40-43-76(118)119)82(124)110-77(55(3)113)88(130)104-66(38-41-73(91)115)81(123)107-70(48-58-51-95-54-99-58)85(127)109-71(53-112)86(128)103-63(33-7-5-2)79(121)105-67-39-42-74(116)96-44-28-27-35-62(78(92)120)101-84(126)69(47-57-50-98-61-34-26-25-32-60(57)61)106-80(122)64(36-29-45-97-90(93)94)102-83(125)68(46-56-30-22-21-23-31-56)108-87(129)72-49-59(114)52-111(72)89(67)131/h21-23,25-26,30-32,34,50-51,54-55,59,62-72,77,98,112-114H,4-20,24,27-29,33,35-49,52-53H2,1-3H3,(H2,91,115)(H2,92,120)(H,95,99)(H,96,116)(H,100,117)(H,101,126)(H,102,125)(H,103,128)(H,104,130)(H,105,121)(H,106,122)(H,107,123)(H,108,129)(H,109,127)(H,110,124)(H,118,119)(H4,93,94,97)/t55?,59?,62-,63-,64-,65?,66-,67-,68?,69-,70-,71-,72-,77-/m0/s1
• InChIKey: VNXPWXAHHDHOEL-DYJQOMNKSA-N
• XLogP: 0.39
• TPSA: 660.05 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 21
• Rotatable Bonds: 52
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1835.23
LogP ≤ 5	0.39
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	21

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 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid (CID 91293244) is 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)C(Cc2ccccc2)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)C(CCC(=O)O)NC(=O)CCCCCCCCCCCCCCCCCC)C(C)O)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid?

The InChIKey is VNXPWXAHHDHOEL-DYJQOMNKSA-N. The full InChI is InChI=1S/C90H139N21O20/c1-4-6-8-9-10-11-12-13-14-15-16-17-18-19-20-24-37-75(117)100-65(40-43-76(118)119)82(124)110-77(55(3)113)88(130)104-66(38-41-73(91)115)81(123)107-70(48-58-51-95-54-99-58)85(127)109-71(53-112)86(128)103-63(33-7-5-2)79(121)105-67-39-42-74(116)96-44-28-27-35-62(78(92)120)101-84(126)69(47-57-50-98-61-34-26-25-32-60(57)61)106-80(122)64(36-29-45-97-90(93)94)102-83(125)68(46-56-30-22-21-23-31-56)108-87(129)72-49-59(114)52-111(72)89(67)131/h21-23,25-26,30-32,34,50-51,54-55,59,62-72,77,98,112-114H,4-20,24,27-29,33,35-49,52-53H2,1-3H3,(H2,91,115)(H2,92,120)(H,95,99)(H,96,116)(H,100,117)(H,101,126)(H,102,125)(H,103,128)(H,104,130)(H,105,121)(H,106,122)(H,107,123)(H,108,129)(H,109,127)(H,110,124)(H,118,119)(H4,93,94,97)/t55?,59?,62-,63-,64-,65?,66-,67-,68?,69-,70-,71-,72-,77-/m0/s1.

What are the key properties of 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid?

5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid has a molecular weight of 1835.23 g/mol, XLogP of 0.39, 52 rotatable bonds, 23 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S,12S,15S,18S,24S)-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]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(nonadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 91293244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).