(2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid

C122H182FN21O29S — CID 149330614

About (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid

(2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid (PubChem CID 149330614) has the molecular formula C122H182FN21O29S and a molecular weight of 2457.98 g/mol. Its IUPAC name is (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid.

Molecular Properties

• Compound Name: (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid
• PubChem CID: 149330614
• Molecular Formula: C122H182FN21O29S
• Molecular Weight: 2457.98 g/mol
• Exact Mass: 2456.31
• IUPAC Name: (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic 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)CCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCCCCCC(=O)N[C@@H](CC(=O)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)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/C122H182FN21O29S/c1-9-11-42-97-114(163)134-88(59-74(3)4)111(160)139-95(109(158)128-68-103(149)130-87(122(172)173)54-53-80(145)37-29-32-41-86(121(170)171)129-101(147)46-26-23-21-19-17-15-13-14-16-18-20-22-24-28-48-105(151)152)72-174-73-104(150)131-89(61-76-49-51-79(123)52-50-76)108(157)126-57-35-25-27-47-102(148)132-93(65-106(153)154)118(167)143-58-36-45-98(143)115(164)138-94(66-125)113(162)136-91(60-75(5)6)119(168)144-70-81(146)64-100(144)116(165)135-90(62-77-67-127-84-40-33-30-38-82(77)84)112(161)133-85(55-56-124)110(159)137-92(117(166)141(8)99(43-12-10-2)120(169)140(97)7)63-78-69-142(71-107(155)156)96-44-34-31-39-83(78)96/h30-31,33-34,38-40,44,49-52,67,69,74-75,81,85-95,97-100,127,146H,9-29,32,35-37,41-43,45-48,53-66,68,70-73,124-125H2,1-8H3,(H,126,157)(H,128,158)(H,129,147)(H,130,149)(H,131,150)(H,132,148)(H,133,161)(H,134,163)(H,135,165)(H,136,162)(H,137,159)(H,138,164)(H,139,160)(H,151,152)(H,153,154)(H,155,156)(H,170,171)(H,172,173)/t81-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,97+,98+,99+,100+/m1/s1
• InChIKey: YCFTYRKKWKVPAC-RIGQAZHFSA-N
• XLogP: 5.51
• TPSA: 756.10 Ų
• H-Bond Donors: 22
• H-Bond Acceptors: 28
• Rotatable Bonds: 55
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2457.98
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	22
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid?

The IUPAC name of (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid (CID 149330614) is (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid.

What is the SMILES notation for (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid?

The canonical SMILES for (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic 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)CCCC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)CSCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)NCCCCCC(=O)N[C@@H](CC(=O)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)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 (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid?

The InChIKey is YCFTYRKKWKVPAC-RIGQAZHFSA-N. The full InChI is InChI=1S/C122H182FN21O29S/c1-9-11-42-97-114(163)134-88(59-74(3)4)111(160)139-95(109(158)128-68-103(149)130-87(122(172)173)54-53-80(145)37-29-32-41-86(121(170)171)129-101(147)46-26-23-21-19-17-15-13-14-16-18-20-22-24-28-48-105(151)152)72-174-73-104(150)131-89(61-76-49-51-79(123)52-50-76)108(157)126-57-35-25-27-47-102(148)132-93(65-106(153)154)118(167)143-58-36-45-98(143)115(164)138-94(66-125)113(162)136-91(60-75(5)6)119(168)144-70-81(146)64-100(144)116(165)135-90(62-77-67-127-84-40-33-30-38-82(77)84)112(161)133-85(55-56-124)110(159)137-92(117(166)141(8)99(43-12-10-2)120(169)140(97)7)63-78-69-142(71-107(155)156)96-44-34-31-39-83(78)96/h30-31,33-34,38-40,44,49-52,67,69,74-75,81,85-95,97-100,127,146H,9-29,32,35-37,41-43,45-48,53-66,68,70-73,124-125H2,1-8H3,(H,126,157)(H,128,158)(H,129,147)(H,130,149)(H,131,150)(H,132,148)(H,133,161)(H,134,163)(H,135,165)(H,136,162)(H,137,159)(H,138,164)(H,139,160)(H,151,152)(H,153,154)(H,155,156)(H,170,171)(H,172,173)/t81-,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,97+,98+,99+,100+/m1/s1.

What are the key properties of (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid?

(2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid has a molecular weight of 2457.98 g/mol, XLogP of 5.51, 55 rotatable bonds, 22 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,10S)-2-[[2-[[(3S,6S,9S,15S,25S,31R,34S,37S,40S,43S,46S,49S,52S,54R)-46-(2-aminoethyl)-6-(aminomethyl)-37,40-dibutyl-15-(carboxymethyl)-43-[[1-(carboxymethyl)indol-3-yl]methyl]-25-[(4-fluorophenyl)methyl]-54-hydroxy-49-(1H-indol-3-ylmethyl)-38,41-dimethyl-3,34-bis(2-methylpropyl)-2,5,8,14,17,24,27,33,36,39,42,45,48,51-tetradecaoxo-29-thia-1,4,7,13,16,23,26,32,35,38,41,44,47,50-tetradecazatricyclo[50.3.0.09,13]pentapentacontane-31-carbonyl]amino]acetyl]amino]-10-(17-carboxyheptadecanoylamino)-5-oxoundecanedioic acid is sourced from PubChem (CID 149330614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).