(2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid

C95H151F2N17O20S2 — CID 169069772

About (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid

(2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid (PubChem CID 169069772) has the molecular formula C95H151F2N17O20S2 and a molecular weight of 1953.48 g/mol. Its IUPAC name is (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
• PubChem CID: 169069772
• Molecular Formula: C95H151F2N17O20S2
• Molecular Weight: 1953.48 g/mol
• Exact Mass: 1952.07
• IUPAC Name: (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=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)CNC1=O)C(=O)O)C(=O)O
• InChI: InChI=1S/C95H151F2N17O20S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-80(117)106-72(93(132)133)33-35-81(118)107-71(92(130)131)32-34-79(116)100-38-17-16-22-70-86(124)103-52-83(120)108-73(43-60-49-101-68-30-26-62(96)45-66(60)68)87(125)109-74(44-61-50-102-69-31-27-63(97)46-67(61)69)88(126)111-76(48-84(121)122)90(128)110-75(47-64-51-99-56-104-64)89(127)112-77(42-57-24-28-65(115)29-25-57)91(129)114-39-19-37-95(114,2)94(134)113-78(85(98)123)55-136-54-59-21-18-20-58(41-59)53-135-40-36-82(119)105-70/h18,20-21,41,57,60-78,99,101-102,104,115H,3-17,19,22-40,42-56H2,1-2H3,(H2,98,123)(H,100,116)(H,103,124)(H,105,119)(H,106,117)(H,107,118)(H,108,120)(H,109,125)(H,110,128)(H,111,126)(H,112,127)(H,113,134)(H,121,122)(H,130,131)(H,132,133)/t57?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,95-/m0/s1
• InChIKey: GARPFGPNCYVFLM-TWTQFIBMSA-N
• XLogP: 3.96
• TPSA: 563.75 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 23
• Rotatable Bonds: 40
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1953.48
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid (CID 169069772) is (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=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)CNC1=O)C(=O)O)C(=O)O.

What is the InChIKey of (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

The InChIKey is GARPFGPNCYVFLM-TWTQFIBMSA-N. The full InChI is InChI=1S/C95H151F2N17O20S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-23-80(117)106-72(93(132)133)33-35-81(118)107-71(92(130)131)32-34-79(116)100-38-17-16-22-70-86(124)103-52-83(120)108-73(43-60-49-101-68-30-26-62(96)45-66(60)68)87(125)109-74(44-61-50-102-69-31-27-63(97)46-67(61)69)88(126)111-76(48-84(121)122)90(128)110-75(47-64-51-99-56-104-64)89(127)112-77(42-57-24-28-65(115)29-25-57)91(129)114-39-19-37-95(114,2)94(134)113-78(85(98)123)55-136-54-59-21-18-20-58(41-59)53-135-40-36-82(119)105-70/h18,20-21,41,57,60-78,99,101-102,104,115H,3-17,19,22-40,42-56H2,1-2H3,(H2,98,123)(H,100,116)(H,103,124)(H,105,119)(H,106,117)(H,107,118)(H,108,120)(H,109,125)(H,110,128)(H,111,126)(H,112,127)(H,113,134)(H,121,122)(H,130,131)(H,132,133)/t57?,60?,61?,62?,63?,64?,65?,66?,67?,68?,69?,70-,71-,72-,73-,74-,75-,76-,77-,78-,95-/m0/s1.

What are the key properties of (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid?

(2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1953.48 g/mol, XLogP of 3.96, 40 rotatable bonds, 20 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[4-[(5R,8S,14S,17S,20S,23S,26S,32S)-5-carbamoyl-20-(carboxymethyl)-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)-8-methyl-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-32-yl]butylamino]-2-[[(4S)-4-carboxy-4-(hexadecanoylamino)butanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 169069772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).