2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid

C97H145N25O25 — CID 58061706

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid (PubChem CID 58061706) has the molecular formula C97H145N25O25 and a molecular weight of 2061.38 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 58061706
• Molecular Formula: C97H145N25O25
• Molecular Weight: 2061.38 g/mol
• Exact Mass: 2060.08
• IUPAC Name: 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(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@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
• InChI: InChI=1S/C97H145N25O25/c1-2-3-28-68(87(136)112-71-39-41-81(128)102-42-23-22-30-67(86(99)135)108-92(141)74(50-62-52-105-66-29-21-20-27-65(62)66)114-88(137)69(31-24-43-104-97(100)101)109-90(139)73(48-60-25-16-15-17-26-60)115-95(144)77-51-64(125)54-122(77)96(71)145)110-93(142)75(55-121(56-84(131)132)57-85(133)134)116-91(140)72(49-61-34-36-63(124)37-35-61)113-89(138)70(38-40-78(98)126)111-94(143)76(58-123)107-82(129)53-106-83(130)59-147-47-46-146-45-44-103-80(127)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-79-117-119-120-118-79/h15-17,20-21,25-27,29,34-37,52,64,67-77,105,123-125H,2-14,18-19,22-24,28,30-33,38-51,53-59H2,1H3,(H2,98,126)(H2,99,135)(H,102,128)(H,103,127)(H,106,130)(H,107,129)(H,108,141)(H,109,139)(H,110,142)(H,111,143)(H,112,136)(H,113,138)(H,114,137)(H,115,144)(H,116,140)(H,131,132)(H,133,134)(H4,100,101,104)(H,117,118,119,120)/t64-,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+/m1/s1
• InChIKey: OJIZFVNNDDTFJU-RZAYYCOKSA-N
• XLogP: -3.06
• TPSA: 773.93 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 28
• Rotatable Bonds: 61
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2061.38
LogP ≤ 5	-3.06
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	28

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-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid (CID 58061706) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(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@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CN(CC(=O)O)CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)CNC(=O)COCCOCCNC(=O)CCCCCCCCCCCCCCCc2nnn[nH]2)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O.

What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is OJIZFVNNDDTFJU-RZAYYCOKSA-N. The full InChI is InChI=1S/C97H145N25O25/c1-2-3-28-68(87(136)112-71-39-41-81(128)102-42-23-22-30-67(86(99)135)108-92(141)74(50-62-52-105-66-29-21-20-27-65(62)66)114-88(137)69(31-24-43-104-97(100)101)109-90(139)73(48-60-25-16-15-17-26-60)115-95(144)77-51-64(125)54-122(77)96(71)145)110-93(142)75(55-121(56-84(131)132)57-85(133)134)116-91(140)72(49-61-34-36-63(124)37-35-61)113-89(138)70(38-40-78(98)126)111-94(143)76(58-123)107-82(129)53-106-83(130)59-147-47-46-146-45-44-103-80(127)33-19-14-12-10-8-6-4-5-7-9-11-13-18-32-79-117-119-120-118-79/h15-17,20-21,25-27,29,34-37,52,64,67-77,105,123-125H,2-14,18-19,22-24,28,30-33,38-51,53-59H2,1H3,(H2,98,126)(H2,99,135)(H,102,128)(H,103,127)(H,106,130)(H,107,129)(H,108,141)(H,109,139)(H,110,142)(H,111,143)(H,112,136)(H,113,138)(H,114,137)(H,115,144)(H,116,140)(H,131,132)(H,133,134)(H4,100,101,104)(H,117,118,119,120)/t64-,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+/m1/s1.

What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid?

2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 2061.38 g/mol, XLogP of -3.06, 61 rotatable bonds, 25 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-3-hydroxy-2-[[2-[[2-[2-[2-[16-(1H-tetrazol-5-yl)hexadecanoylamino]ethoxy]ethoxy]acetyl]amino]acetyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-[[(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]-3-oxopropyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58061706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).