(2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid

C122H180N28O30S — CID 154594036

About (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid

(2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid (PubChem CID 154594036) has the molecular formula C122H180N28O30S and a molecular weight of 2551.01 g/mol. Its IUPAC name is (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
• PubChem CID: 154594036
• Molecular Formula: C122H180N28O30S
• Molecular Weight: 2551.01 g/mol
• Exact Mass: 2549.31
• IUPAC Name: (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)O)C(N)=O)NC1=O
• InChI: InChI=1S/C122H180N28O30S/c1-10-13-16-17-18-19-20-21-22-23-24-42-99(155)134-84(121(179)180)47-48-98(154)127-49-30-29-37-82(105(123)163)137-111(169)87(58-103(159)160)135-101(157)64-131-100(156)63-132-107(165)93-67-181-68-102(158)136-89(53-72-43-45-76(152)46-44-72)116(174)146(7)71(6)106(164)141-91(59-104(161)162)118(176)149-51-32-41-95(149)114(172)140-86(56-75-62-126-69-133-75)110(168)142-88(52-70(4)5)119(177)150-65-77(153)57-97(150)115(173)139-85(54-73-60-129-80-35-27-25-33-78(73)80)109(167)144-92(66-151)112(170)143-90(55-74-61-130-81-36-28-26-34-79(74)81)117(175)148(9)96(40-15-12-3)120(178)147(8)94(39-14-11-2)113(171)138-83(108(166)145-93)38-31-50-128-122(124)125/h25-28,33-36,43-46,60-62,69-71,77,82-97,129-130,151-153H,10-24,29-32,37-42,47-59,63-68H2,1-9H3,(H2,123,163)(H,126,133)(H,127,154)(H,131,156)(H,132,165)(H,134,155)(H,135,157)(H,136,158)(H,137,169)(H,138,171)(H,139,173)(H,140,172)(H,141,164)(H,142,168)(H,143,170)(H,144,167)(H,145,166)(H,159,160)(H,161,162)(H,179,180)(H4,124,125,128)/t71-,77+,82?,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1
• InChIKey: VWIJKTMPOJPCOB-KBAIHKSXSA-N
• XLogP: -0.43
• TPSA: 875.89 Ų
• H-Bond Donors: 28
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2551.01
LogP ≤ 5	-0.43
H-Bond Donors ≤ 5	28
H-Bond Acceptors ≤ 10	30

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 (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The IUPAC name of (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid (CID 154594036) is (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid.

What is the SMILES notation for (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The canonical SMILES for (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid is [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](CCCC)N(C)C(=O)[C@H](CCCC)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)NC(CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC)C(=O)O)C(N)=O)NC1=O.

What is the InChIKey of (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

The InChIKey is VWIJKTMPOJPCOB-KBAIHKSXSA-N. The full InChI is InChI=1S/C122H180N28O30S/c1-10-13-16-17-18-19-20-21-22-23-24-42-99(155)134-84(121(179)180)47-48-98(154)127-49-30-29-37-82(105(123)163)137-111(169)87(58-103(159)160)135-101(157)64-131-100(156)63-132-107(165)93-67-181-68-102(158)136-89(53-72-43-45-76(152)46-44-72)116(174)146(7)71(6)106(164)141-91(59-104(161)162)118(176)149-51-32-41-95(149)114(172)140-86(56-75-62-126-69-133-75)110(168)142-88(52-70(4)5)119(177)150-65-77(153)57-97(150)115(173)139-85(54-73-60-129-80-35-27-25-33-78(73)80)109(167)144-92(66-151)112(170)143-90(55-74-61-130-81-36-28-26-34-79(74)81)117(175)148(9)96(40-15-12-3)120(178)147(8)94(39-14-11-2)113(171)138-83(108(166)145-93)38-31-50-128-122(124)125/h25-28,33-36,43-46,60-62,69-71,77,82-97,129-130,151-153H,10-24,29-32,37-42,47-59,63-68H2,1-9H3,(H2,123,163)(H,126,133)(H,127,154)(H,131,156)(H,132,165)(H,134,155)(H,135,157)(H,136,158)(H,137,169)(H,138,171)(H,139,173)(H,140,172)(H,141,164)(H,142,168)(H,143,170)(H,144,167)(H,145,166)(H,159,160)(H,161,162)(H,179,180)(H4,124,125,128)/t71-,77+,82?,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m0/s1.

What are the key properties of (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid?

(2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid has a molecular weight of 2551.01 g/mol, XLogP of -0.43, 56 rotatable bonds, 28 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[[6-amino-5-[[(2S)-3-carboxy-2-[[2-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45S,48S,50R)-33,36-dibutyl-30-(3-carbamimidamidopropyl)-15-(carboxymethyl)-50-hydroxy-42-(hydroxymethyl)-21-[(4-hydroxyphenyl)methyl]-6-(1H-imidazol-5-ylmethyl)-39,45-bis(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3-(2-methylpropyl)-2,5,8,14,17,20,23,29,32,35,38,41,44,47-tetradecaoxo-25-thia-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]acetyl]amino]propanoyl]amino]-6-oxohexyl]amino]-5-oxo-2-(tetradecanoylamino)pentanoic acid is sourced from PubChem (CID 154594036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).