2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

C98H150N28O25 — CID 58061745

About 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (PubChem CID 58061745) has the molecular formula C98H150N28O25 and a molecular weight of 2120.45 g/mol. Its IUPAC name is 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 58061745
• Molecular Formula: C98H150N28O25
• Molecular Weight: 2120.45 g/mol
• Exact Mass: 2119.13
• IUPAC Name: 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]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@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=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)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/C98H150N28O25/c1-2-3-29-68(89(141)117-72-37-39-81(131)104-40-23-22-31-67(87(100)139)112-93(145)74(48-62-51-108-66-30-21-20-28-65(62)66)118-90(142)70(33-25-42-107-98(101)102)114-92(144)73(47-61-26-16-15-17-27-61)120-96(148)77-50-64(128)54-126(77)97(72)149)113-88(140)69(32-24-41-105-83(133)55-125(56-85(135)136)57-86(137)138)115-94(146)75(49-63-52-103-60-110-63)119-91(143)71(36-38-78(99)129)116-95(147)76(58-127)111-82(132)53-109-84(134)59-151-46-45-150-44-43-106-80(130)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-79-121-123-124-122-79/h15-17,20-21,26-28,30,51-52,60,64,67-77,108,127-128H,2-14,18-19,22-25,29,31-50,53-59H2,1H3,(H2,99,129)(H2,100,139)(H,103,110)(H,104,131)(H,105,133)(H,106,130)(H,109,134)(H,111,132)(H,112,145)(H,113,140)(H,114,144)(H,115,146)(H,116,147)(H,117,141)(H,118,142)(H,119,143)(H,120,148)(H,135,136)(H,137,138)(H4,101,102,107)(H,121,122,123,124)/t64-,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+/m1/s1
• InChIKey: XDQWUXQMAQFTPY-RZAYYCOKSA-N
• XLogP: -4.14
• TPSA: 811.48 Ų
• H-Bond Donors: 26
• H-Bond Acceptors: 29
• Rotatable Bonds: 65
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2120.45
LogP ≤ 5	-4.14
H-Bond Donors ≤ 5	26
H-Bond Acceptors ≤ 10	29

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-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid (CID 58061745) is 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]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@@H](NC(=O)[C@H](CCCC)NC(=O)[C@H](CCCNC(=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)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-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is XDQWUXQMAQFTPY-RZAYYCOKSA-N. The full InChI is InChI=1S/C98H150N28O25/c1-2-3-29-68(89(141)117-72-37-39-81(131)104-40-23-22-31-67(87(100)139)112-93(145)74(48-62-51-108-66-30-21-20-28-65(62)66)118-90(142)70(33-25-42-107-98(101)102)114-92(144)73(47-61-26-16-15-17-27-61)120-96(148)77-50-64(128)54-126(77)97(72)149)113-88(140)69(32-24-41-105-83(133)55-125(56-85(135)136)57-86(137)138)115-94(146)75(49-63-52-103-60-110-63)119-91(143)71(36-38-78(99)129)116-95(147)76(58-127)111-82(132)53-109-84(134)59-151-46-45-150-44-43-106-80(130)35-19-14-12-10-8-6-4-5-7-9-11-13-18-34-79-121-123-124-122-79/h15-17,20-21,26-28,30,51-52,60,64,67-77,108,127-128H,2-14,18-19,22-25,29,31-50,53-59H2,1H3,(H2,99,129)(H2,100,139)(H,103,110)(H,104,131)(H,105,133)(H,106,130)(H,109,134)(H,111,132)(H,112,145)(H,113,140)(H,114,144)(H,115,146)(H,116,147)(H,117,141)(H,118,142)(H,119,143)(H,120,148)(H,135,136)(H,137,138)(H4,101,102,107)(H,121,122,123,124)/t64-,67+,68+,69+,70+,71+,72+,73-,74+,75+,76+,77+/m1/s1.

What are the key properties of 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 2120.45 g/mol, XLogP of -4.14, 65 rotatable bonds, 26 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[(4S)-4-[[(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-(1H-imidazol-4-yl)propanoyl]amino]-5-[[(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]-5-oxopentyl]amino]-2-oxoethyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 58061745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).