2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C82H122N24O24 — CID 163618047

About 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 163618047) has the molecular formula C82H122N24O24 and a molecular weight of 1828.02 g/mol. Its IUPAC name is 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 163618047
• Molecular Formula: C82H122N24O24
• Molecular Weight: 1828.02 g/mol
• Exact Mass: 1826.91
• IUPAC Name: 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic 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(NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCN)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C82H122N24O24/c1-2-3-17-54(97-72(119)55(20-10-12-28-90-67(112)41-105(42-69(114)115)43-70(116)117)98-78(125)61(35-49-38-88-46-94-49)103-75(122)57(22-24-64(84)109)100-79(126)62(44-107)95-66(111)39-93-68(113)45-130-32-31-129-30-26-83)73(120)101-58-23-25-65(110)89-27-11-9-19-53(71(85)118)96-77(124)60(34-48-37-92-52-18-8-7-16-51(48)52)102-74(121)56(21-13-29-91-82(86)87)99-76(123)59(33-47-14-5-4-6-15-47)104-80(127)63-36-50(108)40-106(63)81(58)128/h4-8,14-16,18,37-38,46,50,53-63,92,107-108H,2-3,9-13,17,19-36,39-45,83H2,1H3,(H2,84,109)(H2,85,118)(H,88,94)(H,89,110)(H,90,112)(H,93,113)(H,95,111)(H,96,124)(H,97,119)(H,98,125)(H,99,123)(H,100,126)(H,101,120)(H,102,121)(H,103,122)(H,104,127)(H,114,115)(H,116,117)(H4,86,87,91)/t50-,53+,54+,55+,56+,57+,58?,59-,60+,61+,62+,63+/m1/s1
• InChIKey: HLRCFBZMONRUEZ-VUADUKBQSA-N
• XLogP: -8.13
• TPSA: 753.94 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 26
• Rotatable Bonds: 49
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1828.02
LogP ≤ 5	-8.13
H-Bond Donors ≤ 5	25
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 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 163618047) is 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic 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(NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCCNC(=O)CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCN)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is HLRCFBZMONRUEZ-VUADUKBQSA-N. The full InChI is InChI=1S/C82H122N24O24/c1-2-3-17-54(97-72(119)55(20-10-12-28-90-67(112)41-105(42-69(114)115)43-70(116)117)98-78(125)61(35-49-38-88-46-94-49)103-75(122)57(22-24-64(84)109)100-79(126)62(44-107)95-66(111)39-93-68(113)45-130-32-31-129-30-26-83)73(120)101-58-23-25-65(110)89-27-11-9-19-53(71(85)118)96-77(124)60(34-48-37-92-52-18-8-7-16-51(48)52)102-74(121)56(21-13-29-91-82(86)87)99-76(123)59(33-47-14-5-4-6-15-47)104-80(127)63-36-50(108)40-106(63)81(58)128/h4-8,14-16,18,37-38,46,50,53-63,92,107-108H,2-3,9-13,17,19-36,39-45,83H2,1H3,(H2,84,109)(H2,85,118)(H,88,94)(H,89,110)(H,90,112)(H,93,113)(H,95,111)(H,96,124)(H,97,119)(H,98,125)(H,99,123)(H,100,126)(H,101,120)(H,102,121)(H,103,122)(H,104,127)(H,114,115)(H,116,117)(H4,86,87,91)/t50-,53+,54+,55+,56+,57+,58?,59-,60+,61+,62+,63+/m1/s1.

What are the key properties of 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1828.02 g/mol, XLogP of -8.13, 49 rotatable bonds, 25 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(5S)-5-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[2-[2-(2-aminoethoxy)ethoxy]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-6-[[(2S)-1-[[(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]-6-oxohexyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 163618047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).