(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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane

C107H160N24O24S2 — CID 71592365

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane

(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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane (PubChem CID 71592365) has the molecular formula C107H160N24O24S2 and a molecular weight of 2230.73 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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane.

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane
• PubChem CID: 71592365
• Molecular Formula: C107H160N24O24S2
• Molecular Weight: 2230.73 g/mol
• Exact Mass: 2229.15
• 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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane
• SMILES: CC.[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)CCCCCCCCCCCCCO)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/C105H154N24O24S2.C2H6/c1-63-101(149)127-49-18-24-85(127)100(148)113-48-44-73(107)89(137)117-76(23-17-47-114-105(109)110)92(140)121-79(55-66-32-40-71(134)41-33-66)94(142)125-83(60-154-155-61-84(99(147)124-82(59-131)97(145)116-63)126-95(143)80(56-67-34-42-72(135)43-35-67)122-96(144)81(57-68-58-111-62-115-68)120-90(138)74(108)53-64-28-36-69(132)37-29-64)98(146)123-78(54-65-30-38-70(133)39-31-65)93(141)118-75(21-13-15-46-112-88(136)27-11-9-7-5-3-2-4-6-8-10-16-52-130)91(139)119-77(22-12-14-45-106)102(150)128-50-19-25-86(128)103(151)129-51-20-26-87(129)104(152)153;1-2/h28-43,58,62-63,73-87,130-135H,2-27,44-57,59-61,106-108H2,1H3,(H,111,115)(H,112,136)(H,113,148)(H,116,145)(H,117,137)(H,118,141)(H,119,139)(H,120,138)(H,121,140)(H,122,144)(H,123,146)(H,124,147)(H,125,142)(H,126,143)(H,152,153)(H4,109,110,114);1-2H3/t63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-;/m0./s1
• InChIKey: OCYYURDUCHDHIN-ZOYXWZRESA-N
• XLogP: 0.08
• TPSA: 766.55 Ų
• H-Bond Donors: 27
• H-Bond Acceptors: 30
• Rotatable Bonds: 52
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2230.73
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	27
H-Bond Acceptors ≤ 10	30

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane?

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane (CID 71592365) 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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane.

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane?

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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane is CC.[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)CCCCCCCCCCCCCO)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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane?

The InChIKey is OCYYURDUCHDHIN-ZOYXWZRESA-N. The full InChI is InChI=1S/C105H154N24O24S2.C2H6/c1-63-101(149)127-49-18-24-85(127)100(148)113-48-44-73(107)89(137)117-76(23-17-47-114-105(109)110)92(140)121-79(55-66-32-40-71(134)41-33-66)94(142)125-83(60-154-155-61-84(99(147)124-82(59-131)97(145)116-63)126-95(143)80(56-67-34-42-72(135)43-35-67)122-96(144)81(57-68-58-111-62-115-68)120-90(138)74(108)53-64-28-36-69(132)37-29-64)98(146)123-78(54-65-30-38-70(133)39-31-65)93(141)118-75(21-13-15-46-112-88(136)27-11-9-7-5-3-2-4-6-8-10-16-52-130)91(139)119-77(22-12-14-45-106)102(150)128-50-19-25-86(128)103(151)129-51-20-26-87(129)104(152)153;1-2/h28-43,58,62-63,73-87,130-135H,2-27,44-57,59-61,106-108H2,1H3,(H,111,115)(H,112,136)(H,113,148)(H,116,145)(H,117,137)(H,118,141)(H,119,139)(H,120,138)(H,121,140)(H,122,144)(H,123,146)(H,124,147)(H,125,142)(H,126,143)(H,152,153)(H4,109,110,114);1-2H3/t63-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,87-;/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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane?

(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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane has a molecular weight of 2230.73 g/mol, XLogP of 0.08, 52 rotatable bonds, 27 hydrogen bond donors, and 30 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-(14-hydroxytetradecanoylamino)hexanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid;ethane is sourced from PubChem (CID 71592365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).