2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

C96H151F2N12O24+ — CID 162471533

About 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium

2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (PubChem CID 162471533) has the molecular formula C96H151F2N12O24+ and a molecular weight of 1895.32 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

Molecular Properties

• Compound Name: 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• PubChem CID: 162471533
• Molecular Formula: C96H151F2N12O24+
• Molecular Weight: 1895.32 g/mol
• Exact Mass: 1894.09
• IUPAC Name: 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium
• SMILES: CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCC/C(NCCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)=C\3N)NC(=O)CCOCCOCCOCCOCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)C(C)C)cc2)O1
• InChI: InChI=1S/C96H150F2N12O24/c1-9-20-85-133-81-59-71-72-58-74(97)73-57-66(111)31-34-93(73,4)95(72,98)79(112)60-94(71,5)96(81,134-85)80(113)62-130-67-29-27-65(28-30-67)106-88(117)77(25-19-36-104-91(100)120)108-90(119)87(64(2)3)109-89(118)76(107-83(115)33-42-123-46-50-127-54-56-129-52-48-125-44-39-105-92(121)132-61-70-68-21-13-10-11-14-22-69(68)70)24-17-18-35-102-84(116)63-131-78-26-16-12-15-23-75(86(78)99)101-38-43-124-47-51-128-55-53-126-49-45-122-41-32-82(114)103-37-40-110(6,7)8/h27-31,34,57,64,68-72,74,76-79,81,85,87,101,112H,9,12-26,32-33,35-56,58-63,99H2,1-8H3,(H9-,100,102,103,104,105,106,107,108,109,114,115,116,117,118,119,120,121)/p+1/b86-75-/t68-,69+,70?,71-,72-,74-,76+,77-,78?,79-,81+,85?,87-,93-,94-,95-,96+/m0/s1
• InChIKey: KXOFHJTZVTYSGE-FXOBBRGESA-O
• XLogP: 5.64
• TPSA: 471.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 26
• Rotatable Bonds: 62
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1895.32
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The IUPAC name of 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium (CID 162471533) is 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium.

What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The canonical SMILES for 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is CCCC1O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)COc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)COC3CCCCC/C(NCCOCCOCCOCCOCCC(=O)NCC[N+](C)(C)C)=C\3N)NC(=O)CCOCCOCCOCCOCCNC(=O)OCC3[C@H]4CCC#CCC[C@@H]34)C(C)C)cc2)O1.

What is the InChIKey of 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

The InChIKey is KXOFHJTZVTYSGE-FXOBBRGESA-O. The full InChI is InChI=1S/C96H150F2N12O24/c1-9-20-85-133-81-59-71-72-58-74(97)73-57-66(111)31-34-93(73,4)95(72,98)79(112)60-94(71,5)96(81,134-85)80(113)62-130-67-29-27-65(28-30-67)106-88(117)77(25-19-36-104-91(100)120)108-90(119)87(64(2)3)109-89(118)76(107-83(115)33-42-123-46-50-127-54-56-129-52-48-125-44-39-105-92(121)132-61-70-68-21-13-10-11-14-22-69(68)70)24-17-18-35-102-84(116)63-131-78-26-16-12-15-23-75(86(78)99)101-38-43-124-47-51-128-55-53-126-49-45-122-41-32-82(114)103-37-40-110(6,7)8/h27-31,34,57,64,68-72,74,76-79,81,85,87,101,112H,9,12-26,32-33,35-56,58-63,99H2,1-8H3,(H9-,100,102,103,104,105,106,107,108,109,114,115,116,117,118,119,120,121)/p+1/b86-75-/t68-,69+,70?,71-,72-,74-,76+,77-,78?,79-,81+,85?,87-,93-,94-,95-,96+/m0/s1.

What are the key properties of 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium?

2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium has a molecular weight of 1895.32 g/mol, XLogP of 5.64, 62 rotatable bonds, 12 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[2-[2-[2-[[(1Z)-2-amino-3-[2-[[(5R)-5-[3-[2-[2-[2-[2-[[(1S,8R)-9-bicyclo[6.1.0]non-4-ynyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-[2-[(1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-9,13-dimethyl-16-oxo-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-8-yl]-2-oxoethoxy]anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-2-oxoethoxy]cycloocten-1-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl-trimethylazanium is sourced from PubChem (CID 162471533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).