2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C91H144F3N21O17S2 — CID 169069878

About 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 169069878) has the molecular formula C91H144F3N21O17S2 and a molecular weight of 1925.41 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 169069878
• Molecular Formula: C91H144F3N21O17S2
• Molecular Weight: 1925.41 g/mol
• Exact Mass: 1924.04
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: CCC[C@H](NC(C)=O)C(=O)N[C@@H](CC1CNCN1)C(=O)N(C)[C@@H](CC1CCC(F)CC1)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O
• InChI: InChI=1S/C91H144F3N21O17S2/c1-4-9-66(104-49(2)116)82(123)111-73(36-60-41-98-48-103-60)90(131)114(3)77(30-51-14-18-56(92)19-15-51)89(130)113-75-46-134-44-53-11-7-10-52(28-53)43-133-45-74(80(96)121)112-88(129)76-13-8-27-115(76)91(132)72(29-50-16-22-61(117)23-17-50)110-85(126)70(35-59-40-97-47-102-59)108-86(127)71(37-79(119)120)109-84(125)69(32-55-39-100-65-25-21-58(94)34-63(55)65)107-83(124)68(31-54-38-99-64-24-20-57(93)33-62(54)64)105-78(118)42-101-81(122)67(106-87(75)128)12-5-6-26-95/h7,10-11,28,50-51,54-77,97-100,102-103,117H,4-6,8-9,12-27,29-48,95H2,1-3H3,(H2,96,121)(H,101,122)(H,104,116)(H,105,118)(H,106,128)(H,107,124)(H,108,127)(H,109,125)(H,110,126)(H,111,123)(H,112,129)(H,113,130)(H,119,120)/t50?,51?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
• InChIKey: KWPJLVTXPXIJTF-NUEKHZQRSA-N
• XLogP: -1.23
• TPSA: 559.54 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 25
• Rotatable Bonds: 28
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1925.41
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	21
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 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 169069878) is 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is CCC[C@H](NC(C)=O)C(=O)N[C@@H](CC1CNCN1)C(=O)N(C)[C@@H](CC1CCC(F)CC1)C(=O)N[C@H]1CSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2CCC(O)CC2)NC(=O)[C@H](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)[C@H](CC2CNC3CCC(F)CC23)NC(=O)CNC(=O)[C@H](CCCCN)NC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is KWPJLVTXPXIJTF-NUEKHZQRSA-N. The full InChI is InChI=1S/C91H144F3N21O17S2/c1-4-9-66(104-49(2)116)82(123)111-73(36-60-41-98-48-103-60)90(131)114(3)77(30-51-14-18-56(92)19-15-51)89(130)113-75-46-134-44-53-11-7-10-52(28-53)43-133-45-74(80(96)121)112-88(129)76-13-8-27-115(76)91(132)72(29-50-16-22-61(117)23-17-50)110-85(126)70(35-59-40-97-47-102-59)108-86(127)71(37-79(119)120)109-84(125)69(32-55-39-100-65-25-21-58(94)34-63(55)65)107-83(124)68(31-54-38-99-64-24-20-57(93)33-62(54)64)105-78(118)42-101-81(122)67(106-87(75)128)12-5-6-26-95/h7,10-11,28,50-51,54-77,97-100,102-103,117H,4-6,8-9,12-27,29-48,95H2,1-3H3,(H2,96,121)(H,101,122)(H,104,116)(H,105,118)(H,106,128)(H,107,124)(H,108,127)(H,109,125)(H,110,126)(H,111,123)(H,112,129)(H,113,130)(H,119,120)/t50?,51?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1925.41 g/mol, XLogP of -1.23, 28 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S,32S,35R)-35-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-imidazolidin-4-ylpropanoyl]-methylamino]-3-(4-fluorocyclohexyl)propanoyl]amino]-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-3-yl)methyl]-14-[(4-hydroxycyclohexyl)methyl]-17-(imidazolidin-4-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,24,27,30,33-nonazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 169069878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).