15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid

C106H159N21O23S — CID 154594011

About 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid

15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid (PubChem CID 154594011) has the molecular formula C106H159N21O23S and a molecular weight of 2127.63 g/mol. Its IUPAC name is 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid.

Molecular Properties

• Compound Name: 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid
• PubChem CID: 154594011
• Molecular Formula: C106H159N21O23S
• Molecular Weight: 2127.63 g/mol
• Exact Mass: 2126.16
• IUPAC Name: 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid
• SMILES: CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NCCCCCCCCCCCCCCC(=O)O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N2CCC[C@H]2C(=O)NC(CN)C(=O)NC(CC(C)C)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCN)C(=O)NC(Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C
• InChI: InChI=1S/C106H159N21O23S/c1-11-13-35-84-99(143)115-75(48-63(3)4)96(140)121-82(94(138)112-57-89(131)110-46-30-24-22-20-18-16-15-17-19-21-23-25-39-91(133)134)61-151-62-90(132)113-78(50-66-40-42-69(128)43-41-66)102(146)122(8)65(7)93(137)117-80(54-88(109)130)104(148)126-47-31-38-85(126)100(144)120-81(55-108)98(142)118-77(49-64(5)6)105(149)127-59-70(129)53-87(127)101(145)116-76(51-67-56-111-73-34-28-26-32-71(67)73)97(141)114-74(44-45-107)95(139)119-79(103(147)124(10)86(36-14-12-2)106(150)123(84)9)52-68-58-125(60-92(135)136)83-37-29-27-33-72(68)83/h26-29,32-34,37,40-43,56,58,63-65,70,74-82,84-87,111,128-129H,11-25,30-31,35-36,38-39,44-55,57,59-62,107-108H2,1-10H3,(H2,109,130)(H,110,131)(H,112,138)(H,113,132)(H,114,141)(H,115,143)(H,116,145)(H,117,137)(H,118,142)(H,119,139)(H,120,144)(H,121,140)(H,133,134)(H,135,136)/t65?,70?,74?,75?,76?,77?,78?,79?,80?,81?,82?,84?,85-,86?,87?/m0/s1
• InChIKey: JLKLDOBGABWFQE-JGWFCWPOSA-N
• XLogP: 2.55
• TPSA: 652.56 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 25
• Rotatable Bonds: 41
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2127.63
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid?

The IUPAC name of 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid (CID 154594011) is 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid.

What is the SMILES notation for 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid?

The canonical SMILES for 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid is CCCCC1C(=O)N(C)C(CCCC)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NCC(=O)NCCCCCCCCCCCCCCC(=O)O)CSCC(=O)NC(Cc2ccc(O)cc2)C(=O)N(C)C(C)C(=O)NC(CC(N)=O)C(=O)N2CCC[C@H]2C(=O)NC(CN)C(=O)NC(CC(C)C)C(=O)N2CC(O)CC2C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCN)C(=O)NC(Cc2cn(CC(=O)O)c3ccccc23)C(=O)N1C.

What is the InChIKey of 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid?

The InChIKey is JLKLDOBGABWFQE-JGWFCWPOSA-N. The full InChI is InChI=1S/C106H159N21O23S/c1-11-13-35-84-99(143)115-75(48-63(3)4)96(140)121-82(94(138)112-57-89(131)110-46-30-24-22-20-18-16-15-17-19-21-23-25-39-91(133)134)61-151-62-90(132)113-78(50-66-40-42-69(128)43-41-66)102(146)122(8)65(7)93(137)117-80(54-88(109)130)104(148)126-47-31-38-85(126)100(144)120-81(55-108)98(142)118-77(49-64(5)6)105(149)127-59-70(129)53-87(127)101(145)116-76(51-67-56-111-73-34-28-26-32-71(67)73)97(141)114-74(44-45-107)95(139)119-79(103(147)124(10)86(36-14-12-2)106(150)123(84)9)52-68-58-125(60-92(135)136)83-37-29-27-33-72(68)83/h26-29,32-34,37,40-43,56,58,63-65,70,74-82,84-87,111,128-129H,11-25,30-31,35-36,38-39,44-55,57,59-62,107-108H2,1-10H3,(H2,109,130)(H,110,131)(H,112,138)(H,113,132)(H,114,141)(H,115,143)(H,116,145)(H,117,137)(H,118,142)(H,119,139)(H,120,144)(H,121,140)(H,133,134)(H,135,136)/t65?,70?,74?,75?,76?,77?,78?,79?,80?,81?,82?,84?,85-,86?,87?/m0/s1.

What are the key properties of 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid?

15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid has a molecular weight of 2127.63 g/mol, XLogP of 2.55, 41 rotatable bonds, 19 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 15-[[2-[[(9S)-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-1,4,7,13,16,19,22,28,31,34,37,40,43,46-tetradecazatricyclo[46.3.0.09,13]henpentacontane-27-carbonyl]amino]acetyl]amino]pentadecanoic acid is sourced from PubChem (CID 154594011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).