(2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C106H154N26O25S2 — CID 71592370

About (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71592370) has the molecular formula C106H154N26O25S2 and a molecular weight of 2256.69 g/mol. Its IUPAC name is (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71592370
• Molecular Formula: C106H154N26O25S2
• Molecular Weight: 2256.69 g/mol
• Exact Mass: 2255.10
• IUPAC Name: (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCNC(=O)C(N)CCC(=O)NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
• InChI: InChI=1S/C106H154N26O25S2/c1-3-4-5-6-7-8-9-24-87(138)129-88(139)42-41-71(108)89(140)114-45-13-11-18-74(92(143)121-76(19-10-12-44-107)103(154)131-49-16-22-85(131)104(155)132-50-17-23-86(132)105(156)157)120-94(145)77(52-63-27-35-68(135)36-28-63)125-99(150)82-58-158-159-59-83(128-96(147)79(54-65-31-39-70(137)40-32-65)124-97(148)80(55-66-56-113-60-117-66)122-91(142)73(110)51-62-25-33-67(134)34-26-62)100(151)126-81(57-133)98(149)118-61(2)102(153)130-48-15-21-84(130)101(152)115-47-43-72(109)90(141)119-75(20-14-46-116-106(111)112)93(144)123-78(95(146)127-82)53-64-29-37-69(136)38-30-64/h25-40,56,60-61,71-86,133-137H,3-24,41-55,57-59,107-110H2,1-2H3,(H,113,117)(H,114,140)(H,115,152)(H,118,149)(H,119,141)(H,120,145)(H,121,143)(H,122,142)(H,123,144)(H,124,148)(H,125,150)(H,126,151)(H,127,146)(H,128,147)(H,156,157)(H4,111,112,116)(H,129,138,139)/t61-,71?,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-/m0/s1
• InChIKey: AQICODBOZIJFBO-PGGHBEDESA-N
• XLogP: -2.73
• TPSA: 818.51 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 32
• Rotatable Bonds: 51
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2256.69
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	32

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)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71592370) is (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@@H](N)CCNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCNC(=O)C(N)CCC(=O)NC(=O)CCCCCCCCC)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@@H]2C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O.

What is the InChIKey of (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is AQICODBOZIJFBO-PGGHBEDESA-N. The full InChI is InChI=1S/C106H154N26O25S2/c1-3-4-5-6-7-8-9-24-87(138)129-88(139)42-41-71(108)89(140)114-45-13-11-18-74(92(143)121-76(19-10-12-44-107)103(154)131-49-16-22-85(131)104(155)132-50-17-23-86(132)105(156)157)120-94(145)77(52-63-27-35-68(135)36-28-63)125-99(150)82-58-158-159-59-83(128-96(147)79(54-65-31-39-70(137)40-32-65)124-97(148)80(55-66-56-113-60-117-66)122-91(142)73(110)51-62-25-33-67(134)34-26-62)100(151)126-81(57-133)98(149)118-61(2)102(153)130-48-15-21-84(130)101(152)115-47-43-72(109)90(141)119-75(20-14-46-116-106(111)112)93(144)123-78(95(146)127-82)53-64-29-37-69(136)38-30-64/h25-40,56,60-61,71-86,133-137H,3-24,41-55,57-59,107-110H2,1-2H3,(H,113,117)(H,114,140)(H,115,152)(H,118,149)(H,119,141)(H,120,145)(H,121,143)(H,122,142)(H,123,144)(H,124,148)(H,125,150)(H,126,151)(H,127,146)(H,128,147)(H,156,157)(H4,111,112,116)(H,129,138,139)/t61-,71?,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85+,86-/m0/s1.

What are the key properties of (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2256.69 g/mol, XLogP of -2.73, 51 rotatable bonds, 28 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2R)-1-[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(3S,6S,9R,14R,17S,20S,23S,28S)-23-amino-9-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-20-(3-carbamimidamidopropyl)-6-(hydroxymethyl)-17-[(4-hydroxyphenyl)methyl]-3-methyl-2,5,8,16,19,22,27-heptaoxo-11,12-dithia-1,4,7,15,18,21,26-heptazabicyclo[26.3.0]hentriacontane-14-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-[[2-amino-5-(decanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71592370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).