18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid

C123H179N25O30S — CID 134384184

About 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid

18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid (PubChem CID 134384184) has the molecular formula C123H179N25O30S and a molecular weight of 2520.00 g/mol. Its IUPAC name is 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid.

Molecular Properties

• Compound Name: 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid
• PubChem CID: 134384184
• Molecular Formula: C123H179N25O30S
• Molecular Weight: 2520.00 g/mol
• Exact Mass: 2518.30
• IUPAC Name: 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]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](CCC(=O)NCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[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/C123H179N25O30S/c1-8-10-36-95-113(165)137-87(57-73(3)4)110(162)142-93(108(160)130-66-104(154)133-85(122(174)175)48-50-102(152)128-54-52-86(123(176)177)132-103(153)41-24-22-20-18-16-14-12-13-15-17-19-21-23-25-42-106(156)157)70-179-71-105(155)134-90(58-74-43-45-79(178-7)46-44-74)119(171)146-55-31-30-39-96(146)115(167)141-92(63-101(126)151)120(172)147-56-32-40-97(147)114(166)139-89(61-77-65-127-72-131-77)112(164)136-84(47-49-100(125)150)118(170)148-68-78(149)62-99(148)116(168)138-88(59-75-64-129-82-35-28-26-33-80(75)82)111(163)135-83(51-53-124)109(161)140-91(117(169)144(6)98(37-11-9-2)121(173)143(95)5)60-76-67-145(69-107(158)159)94-38-29-27-34-81(76)94/h26-29,33-35,38,43-46,64-65,67,72-73,78,83-93,95-99,129,149H,8-25,30-32,36-37,39-42,47-63,66,68-71,124H2,1-7H3,(H2,125,150)(H2,126,151)(H,127,131)(H,128,152)(H,130,160)(H,132,153)(H,133,154)(H,134,155)(H,135,163)(H,136,164)(H,137,165)(H,138,168)(H,139,166)(H,140,161)(H,141,167)(H,142,162)(H,156,157)(H,158,159)(H,174,175)(H,176,177)/t78-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,95+,96+,97+,98+,99+/m1/s1
• InChIKey: VOGGNVPAFGASJO-CHIWLIJRSA-N
• XLogP: 2.09
• TPSA: 820.11 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 30
• Rotatable Bonds: 56
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2520.00
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	30

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-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The IUPAC name of 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid (CID 134384184) is 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid.

What is the SMILES notation for 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The canonical SMILES for 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]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](CCC(=O)NCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(OC)cc2)C(=O)N2CCCC[C@H]2C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[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-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

The InChIKey is VOGGNVPAFGASJO-CHIWLIJRSA-N. The full InChI is InChI=1S/C123H179N25O30S/c1-8-10-36-95-113(165)137-87(57-73(3)4)110(162)142-93(108(160)130-66-104(154)133-85(122(174)175)48-50-102(152)128-54-52-86(123(176)177)132-103(153)41-24-22-20-18-16-14-12-13-15-17-19-21-23-25-42-106(156)157)70-179-71-105(155)134-90(58-74-43-45-79(178-7)46-44-74)119(171)146-55-31-30-39-96(146)115(167)141-92(63-101(126)151)120(172)147-56-32-40-97(147)114(166)139-89(61-77-65-127-72-131-77)112(164)136-84(47-49-100(125)150)118(170)148-68-78(149)62-99(148)116(168)138-88(59-75-64-129-82-35-28-26-33-80(75)82)111(163)135-83(51-53-124)109(161)140-91(117(169)144(6)98(37-11-9-2)121(173)143(95)5)60-76-67-145(69-107(158)159)94-38-29-27-34-81(76)94/h26-29,33-35,38,43-46,64-65,67,72-73,78,83-93,95-99,129,149H,8-25,30-32,36-37,39-42,47-63,66,68-71,124H2,1-7H3,(H2,125,150)(H2,126,151)(H,127,131)(H,128,152)(H,130,160)(H,132,153)(H,133,154)(H,134,155)(H,135,163)(H,136,164)(H,137,165)(H,138,168)(H,139,166)(H,140,161)(H,141,167)(H,142,162)(H,156,157)(H,158,159)(H,174,175)(H,176,177)/t78-,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,95+,96+,97+,98+,99+/m1/s1.

What are the key properties of 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid?

18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid has a molecular weight of 2520.00 g/mol, XLogP of 2.09, 56 rotatable bonds, 23 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[(1S)-3-[[(4S)-4-[[2-[[(1S,4S,10S,13S,16S,20R,22S,25S,28S,31S,34S,37S,40S,43R,49S)-28-(2-aminoethyl)-4-(2-amino-2-oxoethyl)-16-(3-amino-3-oxopropyl)-34,37-dibutyl-31-[[1-(carboxymethyl)indol-3-yl]methyl]-20-hydroxy-13-(1H-imidazol-4-ylmethyl)-25-(1H-indol-3-ylmethyl)-49-[(4-methoxyphenyl)methyl]-33,36-dimethyl-40-(2-methylpropyl)-2,5,11,14,17,23,26,29,32,35,38,41,47,50-tetradecaoxo-45-thia-3,6,12,15,18,24,27,30,33,36,39,42,48,51-tetradecazatetracyclo[49.4.0.06,10.018,22]pentapentacontane-43-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-1-carboxypropyl]amino]-18-oxooctadecanoic acid is sourced from PubChem (CID 134384184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).