18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

C127H194N24O32S — CID 158572302

About 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (PubChem CID 158572302) has the molecular formula C127H194N24O32S and a molecular weight of 2601.15 g/mol. Its IUPAC name is 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 158572302
• Molecular Formula: C127H194N24O32S
• Molecular Weight: 2601.15 g/mol
• Exact Mass: 2599.40
• IUPAC Name: 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid
• SMILES: CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C/C(N)=C/NCCOCCOCCOCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C127H194N24O32S/c1-11-13-37-101-119(170)140-91(58-77(3)4)117(168)145-99(115(166)135-71-109(158)138-96(126(177)178)64-84(130)70-132-49-52-181-54-56-183-57-55-182-53-50-133-108(157)67-97(127(179)180)137-107(156)41-27-25-23-21-19-17-15-16-18-20-22-24-26-28-42-111(160)161)75-184-76-110(159)136-93(60-80-43-45-85(152)46-44-80)121(172)146(8)79(7)113(164)141-95(66-106(131)155)123(174)150-51-33-40-102(150)120(171)144-98(68-129)118(169)142-92(59-78(5)6)124(175)151-73-86(153)65-104(151)105(154)63-81(61-82-69-134-89-36-31-29-34-87(82)89)114(165)139-90(47-48-128)116(167)143-94(122(173)148(10)103(38-14-12-2)125(176)147(101)9)62-83-72-149(74-112(162)163)100-39-32-30-35-88(83)100/h29-32,34-36,39,43-46,69-70,72,77-79,81,86,90-99,101-104,132,134,152-153H,11-28,33,37-38,40-42,47-68,71,73-76,128-130H2,1-10H3,(H2,131,155)(H,133,157)(H,135,166)(H,136,159)(H,137,156)(H,138,158)(H,139,165)(H,140,170)(H,141,164)(H,142,169)(H,143,167)(H,144,171)(H,145,168)(H,160,161)(H,162,163)(H,177,178)(H,179,180)/b84-70-/t79-,81+,86+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,101-,102-,103-,104-/m0/s1
• InChIKey: HSFQOBLXWWIMIO-CXGKOAFGSA-N
• XLogP: 2.17
• TPSA: 839.07 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 34
• Rotatable Bonds: 64
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2601.15
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid (CID 158572302) is 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid is CCCC[C@H]1C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C/C(N)=C/NCCOCCOCCOCCNC(=O)C[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CN)C(=O)N[C@@H](CC(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)C[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCN)C(=O)N[C@@H](Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

The InChIKey is HSFQOBLXWWIMIO-CXGKOAFGSA-N. The full InChI is InChI=1S/C127H194N24O32S/c1-11-13-37-101-119(170)140-91(58-77(3)4)117(168)145-99(115(166)135-71-109(158)138-96(126(177)178)64-84(130)70-132-49-52-181-54-56-183-57-55-182-53-50-133-108(157)67-97(127(179)180)137-107(156)41-27-25-23-21-19-17-15-16-18-20-22-24-26-28-42-111(160)161)75-184-76-110(159)136-93(60-80-43-45-85(152)46-44-80)121(172)146(8)79(7)113(164)141-95(66-106(131)155)123(174)150-51-33-40-102(150)120(171)144-98(68-129)118(169)142-92(59-78(5)6)124(175)151-73-86(153)65-104(151)105(154)63-81(61-82-69-134-89-36-31-29-34-87(82)89)114(165)139-90(47-48-128)116(167)143-94(122(173)148(10)103(38-14-12-2)125(176)147(101)9)62-83-72-149(74-112(162)163)100-39-32-30-35-88(83)100/h29-32,34-36,39,43-46,69-70,72,77-79,81,86,90-99,101-104,132,134,152-153H,11-28,33,37-38,40-42,47-68,71,73-76,128-130H2,1-10H3,(H2,131,155)(H,133,157)(H,135,166)(H,136,159)(H,137,156)(H,138,158)(H,139,165)(H,140,170)(H,141,164)(H,142,169)(H,143,167)(H,144,171)(H,145,168)(H,160,161)(H,162,163)(H,177,178)(H,179,180)/b84-70-/t79-,81+,86+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,101-,102-,103-,104-/m0/s1.

What are the key properties of 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2601.15 g/mol, XLogP of 2.17, 64 rotatable bonds, 24 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-3-[2-[2-[2-[2-[[(Z,4S)-2-amino-4-[[2-[[(3S,6S,9S,15S,18S,21S,27R,30S,33S,36S,39S,42S,45R,48S,50R)-42-(2-aminoethyl)-6-(aminomethyl)-15-(2-amino-2-oxoethyl)-33,36-dibutyl-39-[[1-(carboxymethyl)indol-3-yl]methyl]-50-hydroxy-21-[(4-hydroxyphenyl)methyl]-45-(1H-indol-3-ylmethyl)-18,19,34,37-tetramethyl-3,30-bis(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-tridecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]-4-carboxybut-1-enyl]amino]ethoxy]ethoxy]ethoxy]ethylamino]-1-carboxy-3-oxopropyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 158572302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).