2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

C108H141N27O19S — CID 176737983

About 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid

2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (PubChem CID 176737983) has the molecular formula C108H141N27O19S and a molecular weight of 2153.55 g/mol. Its IUPAC name is 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• PubChem CID: 176737983
• Molecular Formula: C108H141N27O19S
• Molecular Weight: 2153.55 g/mol
• Exact Mass: 2152.06
• IUPAC Name: 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid
• SMILES: [H]/N=C(/NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccc(NC(=O)c4nn(C)c5ccccc45)cc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O)NCc1cccc(-n2ccnc2)c1
• InChI: InChI=1S/C108H141N27O19S/c1-63(2)51-78-97(144)126-83(94(141)116-57-87(109)136)60-155-61-88(137)119-82(58-132-47-49-154-50-48-132)100(147)123-79(53-66-29-33-70(34-30-66)69-20-10-9-11-21-69)98(145)125-81(54-67-31-35-71(36-32-67)72-37-39-73(40-38-72)118-104(151)93-75-23-12-13-26-84(75)131(8)129-93)105(152)130(7)59-89(138)134-44-17-27-85(134)101(148)124-80(55-90(139)140)99(146)120-77(25-16-42-115-108(112)117-56-68-19-14-22-74(52-68)133-46-43-113-62-133)96(143)128-92(65(5)6)106(153)135-45-18-28-86(135)102(149)127-91(64(3)4)103(150)121-76(95(142)122-78)24-15-41-114-107(110)111/h9-14,19-23,26,29-40,43,46,52,62-65,76-83,85-86,91-92H,15-18,24-25,27-28,41-42,44-45,47-51,53-61H2,1-8H3,(H2,109,136)(H,116,141)(H,118,151)(H,119,137)(H,120,146)(H,121,150)(H,122,142)(H,123,147)(H,124,148)(H,125,145)(H,126,144)(H,127,149)(H,128,143)(H,139,140)(H4,110,111,114)(H3,112,115,117)/t76-,77+,78-,79-,80-,81-,82-,83-,85-,86-,91-,92-/m0/s1
• InChIKey: SQQTUDBPYRZYSS-DYGDMAKYSA-N
• XLogP: 1.29
• TPSA: 648.44 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 26
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2153.55
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	20
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-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The IUPAC name of 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid (CID 176737983) is 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid.

What is the SMILES notation for 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The canonical SMILES for 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is [H]/N=C(/NCCC[C@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CN(C)C(=O)[C@H](Cc2ccc(-c3ccc(NC(=O)c4nn(C)c5ccccc45)cc3)cc2)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](CN2CCOCC2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC1=O)NCc1cccc(-n2ccnc2)c1.

What is the InChIKey of 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

The InChIKey is SQQTUDBPYRZYSS-DYGDMAKYSA-N. The full InChI is InChI=1S/C108H141N27O19S/c1-63(2)51-78-97(144)126-83(94(141)116-57-87(109)136)60-155-61-88(137)119-82(58-132-47-49-154-50-48-132)100(147)123-79(53-66-29-33-70(34-30-66)69-20-10-9-11-21-69)98(145)125-81(54-67-31-35-71(36-32-67)72-37-39-73(40-38-72)118-104(151)93-75-23-12-13-26-84(75)131(8)129-93)105(152)130(7)59-89(138)134-44-17-27-85(134)101(148)124-80(55-90(139)140)99(146)120-77(25-16-42-115-108(112)117-56-68-19-14-22-74(52-68)133-46-43-113-62-133)96(143)128-92(65(5)6)106(153)135-45-18-28-86(135)102(149)127-91(64(3)4)103(150)121-76(95(142)122-78)24-15-41-114-107(110)111/h9-14,19-23,26,29-40,43,46,52,62-65,76-83,85-86,91-92H,15-18,24-25,27-28,41-42,44-45,47-51,53-61H2,1-8H3,(H2,109,136)(H,116,141)(H,118,151)(H,119,137)(H,120,146)(H,121,150)(H,122,142)(H,123,147)(H,124,148)(H,125,145)(H,126,144)(H,127,149)(H,128,143)(H,139,140)(H4,110,111,114)(H3,112,115,117)/t76-,77+,78-,79-,80-,81-,82-,83-,85-,86-,91-,92-/m0/s1.

What are the key properties of 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid?

2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid has a molecular weight of 2153.55 g/mol, XLogP of 1.29, 30 rotatable bonds, 20 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-6-[3-[[N-[(3-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]propyl]-19-methyl-21-[[4-[4-[(1-methylindazole-3-carbonyl)amino]phenyl]phenyl]methyl]-36-(2-methylpropyl)-27-(morpholin-4-ylmethyl)-2,5,8,11,17,20,23,26,29,35,38,41,44-tridecaoxo-24-[(4-phenylphenyl)methyl]-3,42-di(propan-2-yl)-31-thia-1,4,7,10,16,19,22,25,28,34,37,40,43-tridecazatricyclo[43.3.0.012,16]octatetracontan-9-yl]acetic acid is sourced from PubChem (CID 176737983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).