N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide

C107H156F6N24O23S — CID 161383537

About N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide

N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide (PubChem CID 161383537) has the molecular formula C107H156F6N24O23S and a molecular weight of 2292.62 g/mol. Its IUPAC name is N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide
• PubChem CID: 161383537
• Molecular Formula: C107H156F6N24O23S
• Molecular Weight: 2292.62 g/mol
• Exact Mass: 2291.14
• IUPAC Name: N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide
• SMILES: [H]/N=C(\C)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCSC)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C107H156F6N24O23S/c1-55(2)47-72-91(146)130-77(54-138)95(150)133-82(56(3)4)97(152)124-69(32-21-23-42-118-105(160)107(111,112)113)90(145)131-85(59(9)10)100(155)135-84(58(7)8)99(154)129-76(51-80(115)140)102(157)137-45-26-35-79(137)103(158)136-44-25-34-78(136)96(151)123-70(33-24-43-116-61(13)114)88(143)126-73(48-62-27-16-15-17-28-62)92(147)127-74(49-63-36-38-65(139)39-37-63)94(149)132-86(60(11)12)101(156)134-83(57(5)6)98(153)125-71(40-46-161-14)89(144)128-75(50-64-52-119-67-30-19-18-29-66(64)67)93(148)122-68(87(142)120-53-81(141)121-72)31-20-22-41-117-104(159)106(108,109)110/h15-19,27-30,36-39,52,55-60,68-79,82-86,119,138-139H,20-26,31-35,40-51,53-54H2,1-14H3,(H2,114,116)(H2,115,140)(H,117,159)(H,118,160)(H,120,142)(H,121,141)(H,122,148)(H,123,151)(H,124,152)(H,125,153)(H,126,143)(H,127,147)(H,128,144)(H,129,154)(H,130,146)(H,131,145)(H,132,149)(H,133,150)(H,134,156)(H,135,155)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79?,82-,83+,84-,85-,86-/m0/s1
• InChIKey: VSAOAJRLUOSMEZ-ILGFYMCXSA-N
• XLogP: 0.30
• TPSA: 699.64 Ų
• H-Bond Donors: 24
• H-Bond Acceptors: 25
• Rotatable Bonds: 33
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.62
LogP ≤ 5	0.30
H-Bond Donors ≤ 5	24
H-Bond Acceptors ≤ 10	25

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 N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide (CID 161383537) is N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide is [H]/N=C(\C)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)C2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCCCNC(=O)C(F)(F)F)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCSC)NC(=O)[C@@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide?

The InChIKey is VSAOAJRLUOSMEZ-ILGFYMCXSA-N. The full InChI is InChI=1S/C107H156F6N24O23S/c1-55(2)47-72-91(146)130-77(54-138)95(150)133-82(56(3)4)97(152)124-69(32-21-23-42-118-105(160)107(111,112)113)90(145)131-85(59(9)10)100(155)135-84(58(7)8)99(154)129-76(51-80(115)140)102(157)137-45-26-35-79(137)103(158)136-44-25-34-78(136)96(151)123-70(33-24-43-116-61(13)114)88(143)126-73(48-62-27-16-15-17-28-62)92(147)127-74(49-63-36-38-65(139)39-37-63)94(149)132-86(60(11)12)101(156)134-83(57(5)6)98(153)125-71(40-46-161-14)89(144)128-75(50-64-52-119-67-30-19-18-29-66(64)67)93(148)122-68(87(142)120-53-81(141)121-72)31-20-22-41-117-104(159)106(108,109)110/h15-19,27-30,36-39,52,55-60,68-79,82-86,119,138-139H,20-26,31-35,40-51,53-54H2,1-14H3,(H2,114,116)(H2,115,140)(H,117,159)(H,118,160)(H,120,142)(H,121,141)(H,122,148)(H,123,151)(H,124,152)(H,125,153)(H,126,143)(H,127,147)(H,128,144)(H,129,154)(H,130,146)(H,131,145)(H,132,149)(H,133,150)(H,134,156)(H,135,155)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79?,82-,83+,84-,85-,86-/m0/s1.

What are the key properties of N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide?

N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide has a molecular weight of 2292.62 g/mol, XLogP of 0.30, 33 rotatable bonds, 24 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(9S,12S,15S,18S,21S,24S,27S,33S,36S,39S,42R,45S,48S,51S,54S,57S)-9-(2-amino-2-oxoethyl)-51-benzyl-54-[3-(ethanimidoylamino)propyl]-24-(hydroxymethyl)-48-[(4-hydroxyphenyl)methyl]-36-(1H-indol-3-ylmethyl)-27-(2-methylpropyl)-39-(2-methylsulfanylethyl)-2,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50,53,56-octadecaoxo-12,15,21,42,45-penta(propan-2-yl)-18-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-1,7,10,13,16,19,22,25,28,31,34,37,40,43,46,49,52,55-octadecazatricyclo[55.3.0.03,7]hexacontan-33-yl]butyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 161383537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).