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

C99H133N25O21S — CID 176737959

About 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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 176737959) has the molecular formula C99H133N25O21S and a molecular weight of 2041.37 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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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: 176737959
• Molecular Formula: C99H133N25O21S
• Molecular Weight: 2041.37 g/mol
• Exact Mass: 2039.98
• IUPAC Name: 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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(\N)NCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=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)NC1=O
• InChI: InChI=1S/C99H133N25O21S/c1-55(2)45-68-88(135)116-73(85(132)107-49-77(100)125)53-146-54-78(126)109-72(50-121-41-43-145-44-42-121)91(138)113-69(46-58-25-29-61(30-26-58)60-17-9-8-10-18-60)89(136)115-71(47-59-27-31-62(32-28-59)63-33-35-64(36-34-63)108-95(142)84-65-19-11-12-22-74(65)124(119-84)52-81(130)131)96(143)120(7)51-79(127)122-39-15-23-75(122)92(139)114-70(48-80(128)129)90(137)110-67(21-14-38-106-99(103)104)87(134)118-83(57(5)6)97(144)123-40-16-24-76(123)93(140)117-82(56(3)4)94(141)111-66(86(133)112-68)20-13-37-105-98(101)102/h8-12,17-19,22,25-36,55-57,66-73,75-76,82-83H,13-16,20-21,23-24,37-54H2,1-7H3,(H2,100,125)(H,107,132)(H,108,142)(H,109,126)(H,110,137)(H,111,141)(H,112,133)(H,113,138)(H,114,139)(H,115,136)(H,116,135)(H,117,140)(H,118,134)(H,128,129)(H,130,131)(H4,101,102,105)(H4,103,104,106)/t66-,67+,68-,69-,70-,71-,72-,73-,75-,76-,82-,83-/m0/s1
• InChIKey: WHJZPCCACLXCHR-CKAAAKTDSA-N
• XLogP: -1.18
• TPSA: 681.91 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 29
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.37
LogP ≤ 5	-1.18
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	25

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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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 176737959) is 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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(\N)NCCC[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@@H](CCCN/C(N)=N/[H])NC(=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)NC1=O.

What is the InChIKey of 2-[(3S,6R,9S,12S,21S,24S,27S,33R,36S,39S,42S,45S)-33-[(2-amino-2-oxoethyl)carbamoyl]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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 WHJZPCCACLXCHR-CKAAAKTDSA-N. The full InChI is InChI=1S/C99H133N25O21S/c1-55(2)45-68-88(135)116-73(85(132)107-49-77(100)125)53-146-54-78(126)109-72(50-121-41-43-145-44-42-121)91(138)113-69(46-58-25-29-61(30-26-58)60-17-9-8-10-18-60)89(136)115-71(47-59-27-31-62(32-28-59)63-33-35-64(36-34-63)108-95(142)84-65-19-11-12-22-74(65)124(119-84)52-81(130)131)96(143)120(7)51-79(127)122-39-15-23-75(122)92(139)114-70(48-80(128)129)90(137)110-67(21-14-38-106-99(103)104)87(134)118-83(57(5)6)97(144)123-40-16-24-76(123)93(140)117-82(56(3)4)94(141)111-66(86(133)112-68)20-13-37-105-98(101)102/h8-12,17-19,22,25-36,55-57,66-73,75-76,82-83H,13-16,20-21,23-24,37-54H2,1-7H3,(H2,100,125)(H,107,132)(H,108,142)(H,109,126)(H,110,137)(H,111,141)(H,112,133)(H,113,138)(H,114,139)(H,115,136)(H,116,135)(H,117,140)(H,118,134)(H,128,129)(H,130,131)(H4,101,102,105)(H4,103,104,106)/t66-,67+,68-,69-,70-,71-,72-,73-,75-,76-,82-,83-/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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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 2041.37 g/mol, XLogP of -1.18, 29 rotatable bonds, 21 hydrogen bond donors, and 25 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]-6,39-bis(3-carbamimidamidopropyl)-21-[[4-[4-[[1-(carboxymethyl)indazole-3-carbonyl]amino]phenyl]phenyl]methyl]-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 176737959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).