(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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

C112H166N26O25S2 — CID 71592393

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-(hexadecanoylamino)-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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 71592393) has the molecular formula C112H166N26O25S2 and a molecular weight of 2340.85 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-(hexadecanoylamino)-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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 71592393
• Molecular Formula: C112H166N26O25S2
• Molecular Weight: 2340.85 g/mol
• Exact Mass: 2339.20
• 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-(hexadecanoylamino)-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)CCCCCCCCCCCCCCC)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/C112H166N26O25S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-30-93(144)135-94(145)48-47-77(114)95(146)120-51-19-17-24-80(98(149)127-82(25-16-18-50-113)109(160)137-55-22-28-91(137)110(161)138-56-23-29-92(138)111(162)163)126-100(151)83(58-69-33-41-74(141)42-34-69)131-105(156)88-64-164-165-65-89(134-102(153)85(60-71-37-45-76(143)46-38-71)130-103(154)86(61-72-62-119-66-123-72)128-97(148)79(116)57-68-31-39-73(140)40-32-68)106(157)132-87(63-139)104(155)124-67(2)108(159)136-54-21-27-90(136)107(158)121-53-49-78(115)96(147)125-81(26-20-52-122-112(117)118)99(150)129-84(101(152)133-88)59-70-35-43-75(142)44-36-70/h31-46,62,66-67,77-92,139-143H,3-30,47-61,63-65,113-116H2,1-2H3,(H,119,123)(H,120,146)(H,121,158)(H,124,155)(H,125,147)(H,126,151)(H,127,149)(H,128,148)(H,129,150)(H,130,154)(H,131,156)(H,132,157)(H,133,152)(H,134,153)(H,162,163)(H4,117,118,122)(H,135,144,145)/t67-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-/m0/s1
• InChIKey: KQZGZZGMWFWFHV-NOJIHEKWSA-N
• XLogP: -0.39
• TPSA: 818.51 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 32
• Rotatable Bonds: 57
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2340.85
LogP ≤ 5	-0.39
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-(hexadecanoylamino)-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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid (CID 71592393) 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-(hexadecanoylamino)-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-(hexadecanoylamino)-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-(hexadecanoylamino)-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)CCCCCCCCCCCCCCC)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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid?

The InChIKey is KQZGZZGMWFWFHV-NOJIHEKWSA-N. The full InChI is InChI=1S/C112H166N26O25S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-30-93(144)135-94(145)48-47-77(114)95(146)120-51-19-17-24-80(98(149)127-82(25-16-18-50-113)109(160)137-55-22-28-91(137)110(161)138-56-23-29-92(138)111(162)163)126-100(151)83(58-69-33-41-74(141)42-34-69)131-105(156)88-64-164-165-65-89(134-102(153)85(60-71-37-45-76(143)46-38-71)130-103(154)86(61-72-62-119-66-123-72)128-97(148)79(116)57-68-31-39-73(140)40-32-68)106(157)132-87(63-139)104(155)124-67(2)108(159)136-54-21-27-90(136)107(158)121-53-49-78(115)96(147)125-81(26-20-52-122-112(117)118)99(150)129-84(101(152)133-88)59-70-35-43-75(142)44-36-70/h31-46,62,66-67,77-92,139-143H,3-30,47-61,63-65,113-116H2,1-2H3,(H,119,123)(H,120,146)(H,121,158)(H,124,155)(H,125,147)(H,126,151)(H,127,149)(H,128,148)(H,129,150)(H,130,154)(H,131,156)(H,132,157)(H,133,152)(H,134,153)(H,162,163)(H4,117,118,122)(H,135,144,145)/t67-,77?,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91+,92-/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-(hexadecanoylamino)-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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2340.85 g/mol, XLogP of -0.39, 57 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-(hexadecanoylamino)-5-oxopentanoyl]amino]hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71592393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).