2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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

C102H139N25O23S — CID 176737976

About 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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 176737976) has the molecular formula C102H139N25O23S and a molecular weight of 2115.45 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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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: 176737976
• Molecular Formula: C102H139N25O23S
• Molecular Weight: 2115.45 g/mol
• Exact Mass: 2114.02
• IUPAC Name: 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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(CC(=O)O)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)NC[C@H](O)CO
• InChI: InChI=1S/C102H139N25O23S/c1-57(2)45-71-91(140)119-76(88(137)109-50-80(103)130)55-151-56-81(131)112-75(51-124-41-43-150-44-42-124)94(143)116-72(46-60-25-29-63(30-26-60)62-17-9-8-10-18-62)92(141)118-74(47-61-27-31-64(32-28-61)65-33-35-66(36-34-65)111-98(147)87-68-19-11-12-22-77(68)127(122-87)53-84(135)136)99(148)123(7)52-82(132)125-39-15-23-78(125)95(144)117-73(48-83(133)134)93(142)113-70(21-14-38-108-102(106)110-49-67(129)54-128)90(139)121-86(59(5)6)100(149)126-40-16-24-79(126)96(145)120-85(58(3)4)97(146)114-69(89(138)115-71)20-13-37-107-101(104)105/h8-12,17-19,22,25-36,57-59,67,69-76,78-79,85-86,128-129H,13-16,20-21,23-24,37-56H2,1-7H3,(H2,103,130)(H,109,137)(H,111,147)(H,112,131)(H,113,142)(H,114,146)(H,115,138)(H,116,143)(H,117,144)(H,118,141)(H,119,140)(H,120,145)(H,121,139)(H,133,134)(H,135,136)(H4,104,105,107)(H3,106,108,110)/t67-,69-,70+,71-,72-,73-,74-,75-,76-,78-,79-,85-,86-/m0/s1
• InChIKey: BSLGTUVNZOJWMI-AFEMLNOWSA-N
• XLogP: -2.20
• TPSA: 708.38 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 27
• Rotatable Bonds: 32
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2115.45
LogP ≤ 5	-2.20
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	27

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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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 176737976) is 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-39-(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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(CC(=O)O)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)NC[C@H](O)CO.

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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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 BSLGTUVNZOJWMI-AFEMLNOWSA-N. The full InChI is InChI=1S/C102H139N25O23S/c1-57(2)45-71-91(140)119-76(88(137)109-50-80(103)130)55-151-56-81(131)112-75(51-124-41-43-150-44-42-124)94(143)116-72(46-60-25-29-63(30-26-60)62-17-9-8-10-18-62)92(141)118-74(47-61-27-31-64(32-28-61)65-33-35-66(36-34-65)111-98(147)87-68-19-11-12-22-77(68)127(122-87)53-84(135)136)99(148)123(7)52-82(132)125-39-15-23-78(125)95(144)117-73(48-83(133)134)93(142)113-70(21-14-38-108-102(106)110-49-67(129)54-128)90(139)121-86(59(5)6)100(149)126-40-16-24-79(126)96(145)120-85(58(3)4)97(146)114-69(89(138)115-71)20-13-37-107-101(104)105/h8-12,17-19,22,25-36,57-59,67,69-76,78-79,85-86,128-129H,13-16,20-21,23-24,37-56H2,1-7H3,(H2,103,130)(H,109,137)(H,111,147)(H,112,131)(H,113,142)(H,114,146)(H,115,138)(H,116,143)(H,117,144)(H,118,141)(H,119,140)(H,120,145)(H,121,139)(H,133,134)(H,135,136)(H4,104,105,107)(H3,106,108,110)/t67-,69-,70+,71-,72-,73-,74-,75-,76-,78-,79-,85-,86-/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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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 2115.45 g/mol, XLogP of -2.20, 32 rotatable bonds, 23 hydrogen bond donors, and 27 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)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-6-[3-[[N-[(2S)-2,3-dihydroxypropyl]carbamimidoyl]amino]propyl]-19-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 176737976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).