(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid

C93H141N23O21 — CID 59149308

About (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid (PubChem CID 59149308) has the molecular formula C93H141N23O21 and a molecular weight of 1917.29 g/mol. Its IUPAC name is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 59149308
• Molecular Formula: C93H141N23O21
• Molecular Weight: 1917.29 g/mol
• Exact Mass: 1916.07
• IUPAC Name: (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic 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](CO)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CN)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)CCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C93H141N23O21/c1-3-4-33-68(83(126)107-71-40-39-63(119)31-20-17-21-34-66(59(2)118)103-87(130)73(50-61-54-100-67-35-25-24-32-65(61)67)108-84(127)69(36-27-44-99-93(95)96)104-86(129)72(49-60-28-18-16-19-29-60)110-91(134)77-52-64(120)56-116(77)92(71)135)105-90(133)76(57-117)111-88(131)74(51-62-30-26-43-97-62)109-85(128)70(41-42-82(124)125)106-89(132)75(53-94)102-80(122)55-101-81(123)58-137-48-47-136-46-45-98-79(121)38-23-15-13-11-9-7-5-6-8-10-12-14-22-37-78-112-114-115-113-78/h16,18-19,24-25,28-30,32,35,43,54,64,66,68-77,100,117,120H,3-15,17,20-23,26-27,31,33-34,36-42,44-53,55-58,94H2,1-2H3,(H,98,121)(H,101,123)(H,102,122)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H,124,125)(H4,95,96,99)(H,112,113,114,115)/t64-,66+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77+/m1/s1
• InChIKey: BEVUZDQRQFLSLU-QOPFQKCGSA-N
• XLogP: 0.17
• TPSA: 670.40 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 56
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1917.29
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

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 (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid (CID 59149308) is (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic 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](CO)NC(=O)[C@H](CC2=CCC=N2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CN)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)CCCCC[C@@H](C(C)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

The InChIKey is BEVUZDQRQFLSLU-QOPFQKCGSA-N. The full InChI is InChI=1S/C93H141N23O21/c1-3-4-33-68(83(126)107-71-40-39-63(119)31-20-17-21-34-66(59(2)118)103-87(130)73(50-61-54-100-67-35-25-24-32-65(61)67)108-84(127)69(36-27-44-99-93(95)96)104-86(129)72(49-60-28-18-16-19-29-60)110-91(134)77-52-64(120)56-116(77)92(71)135)105-90(133)76(57-117)111-88(131)74(51-62-30-26-43-97-62)109-85(128)70(41-42-82(124)125)106-89(132)75(53-94)102-80(122)55-101-81(123)58-137-48-47-136-46-45-98-79(121)38-23-15-13-11-9-7-5-6-8-10-12-14-22-37-78-112-114-115-113-78/h16,18-19,24-25,28-30,32,35,43,54,64,66,68-77,100,117,120H,3-15,17,20-23,26-27,31,33-34,36-42,44-53,55-58,94H2,1-2H3,(H,98,121)(H,101,123)(H,102,122)(H,103,130)(H,104,129)(H,105,133)(H,106,132)(H,107,126)(H,108,127)(H,109,128)(H,110,134)(H,111,131)(H,124,125)(H4,95,96,99)(H,112,113,114,115)/t64-,66+,68+,69+,70+,71+,72-,73+,74+,75+,76-,77+/m1/s1.

What are the key properties of (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid?

(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1917.29 g/mol, XLogP of 0.17, 56 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(3S,12S,15S,18S,21R,24S,26R)-12-acetyl-21-benzyl-18-(3-carbamimidamidopropyl)-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,13,16,19,22-pentazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-(3H-pyrrol-5-yl)propan-2-yl]amino]-4-[[(2S)-3-amino-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 59149308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).