(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C97H139N27O25S4 — CID 73347473

About (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 73347473) has the molecular formula C97H139N27O25S4 and a molecular weight of 2211.61 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 73347473
• Molecular Formula: C97H139N27O25S4
• Molecular Weight: 2211.61 g/mol
• Exact Mass: 2209.93
• IUPAC Name: (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N2
• InChI: InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1
• InChIKey: PETYOLVFAQBBFE-QIEFXISYSA-N
• XLogP: -5.29
• TPSA: 845.56 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 31
• Rotatable Bonds: 36
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2211.61
LogP ≤ 5	-5.29
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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 (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 73347473) is (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc3cnc[nH]3)C(=O)O)NC1=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N2.

What is the InChIKey of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is PETYOLVFAQBBFE-QIEFXISYSA-N. The full InChI is InChI=1S/C97H139N27O25S4/c1-48(2)34-64(84(136)111-62(27-29-75(100)127)82(134)119-70(96(148)149)39-55-42-104-47-107-55)115-91(143)72-46-153-152-45-71-90(142)110-60(20-12-13-31-98)80(132)108-50(5)95(147)124-33-15-22-74(124)93(145)112-63(28-30-77(129)130)83(135)123-78(51(6)125)94(146)118-67(36-52-16-8-7-9-17-52)87(139)114-65(35-49(3)4)85(137)121-73(44-151-150-43-58(99)79(131)113-69(40-76(101)128)89(141)122-71)92(144)116-66(37-53-23-25-56(126)26-24-53)86(138)117-68(38-54-41-106-59-19-11-10-18-57(54)59)88(140)109-61(81(133)120-72)21-14-32-105-97(102)103/h7-11,16-19,23-26,41-42,47-51,58,60-74,78,106,125-126H,12-15,20-22,27-40,43-46,98-99H2,1-6H3,(H2,100,127)(H2,101,128)(H,104,107)(H,108,132)(H,109,140)(H,110,142)(H,111,136)(H,112,145)(H,113,131)(H,114,139)(H,115,143)(H,116,144)(H,117,138)(H,118,146)(H,119,134)(H,120,133)(H,121,137)(H,122,141)(H,123,135)(H,129,130)(H,148,149)(H4,102,103,105)/t50-,51+,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 2211.61 g/mol, XLogP of -5.29, 36 rotatable bonds, 29 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(1R,4S,7S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40R,47S,50R)-50-amino-4-(4-aminobutyl)-47-(2-amino-2-oxoethyl)-22-benzyl-37-(3-carbamimidamidopropyl)-16-(2-carboxyethyl)-19-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-34-(1H-indol-3-ylmethyl)-7-methyl-25-(2-methylpropyl)-2,5,8,14,17,20,23,26,29,32,35,38,46,49-tetradecaoxo-42,43,52,53-tetrathia-3,6,9,15,18,21,24,27,30,33,36,39,45,48-tetradecazatricyclo[26.16.10.09,13]tetrapentacontane-40-carbonyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 73347473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).