(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

C106H153F2N19O23S2 — CID 166612035

About (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid

(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 166612035) has the molecular formula C106H153F2N19O23S2 and a molecular weight of 2163.63 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 166612035
• Molecular Formula: C106H153F2N19O23S2
• Molecular Weight: 2163.63 g/mol
• Exact Mass: 2162.08
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O)C(=O)O
• InChI: InChI=1S/C106H153F2N19O23S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-91(130)119-83(104(144)145)35-36-90(129)113-41-44-147-46-49-150-63-94(133)114-42-45-148-47-48-149-62-93(132)112-40-19-17-25-82-98(138)121-84(53-71-59-115-79-33-29-73(107)55-77(71)79)99(139)122-85(54-72-60-116-80-34-30-74(108)56-78(72)80)100(140)124-87(58-95(134)135)102(142)123-86(57-75-61-111-67-117-75)101(141)125-88(52-68-27-31-76(128)32-28-68)103(143)127-43-21-38-106(127,2)105(146)126-89(96(110)136)66-152-65-70-23-20-22-69(51-70)64-151-50-37-92(131)118-81(97(137)120-82)24-16-18-39-109/h20,22-23,27-34,51,55-56,59-60,75,81-89,111,115-117,128H,3-19,21,24-26,35-50,52-54,57-58,61-67,109H2,1-2H3,(H2,110,136)(H,112,132)(H,113,129)(H,114,133)(H,118,131)(H,119,130)(H,120,137)(H,121,138)(H,122,139)(H,123,142)(H,124,140)(H,125,141)(H,126,146)(H,134,135)(H,144,145)/t75?,81-,82-,83-,84-,85-,86-,87-,88-,89-,106-/m0/s1
• InChIKey: FDRHHFKKZFIUKT-IVDUPSEFSA-N
• XLogP: 4.90
• TPSA: 626.01 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 26
• Rotatable Bonds: 55
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2163.63
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The IUPAC name of (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 166612035) is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid.

What is the SMILES notation for (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The canonical SMILES for (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@@H]1NC(=O)[C@H](CCCCN)NC(=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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O)C(=O)O.

What is the InChIKey of (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is FDRHHFKKZFIUKT-IVDUPSEFSA-N. The full InChI is InChI=1S/C106H153F2N19O23S2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-26-91(130)119-83(104(144)145)35-36-90(129)113-41-44-147-46-49-150-63-94(133)114-42-45-148-47-48-149-62-93(132)112-40-19-17-25-82-98(138)121-84(53-71-59-115-79-33-29-73(107)55-77(71)79)99(139)122-85(54-72-60-116-80-34-30-74(108)56-78(72)80)100(140)124-87(58-95(134)135)102(142)123-86(57-75-61-111-67-117-75)101(141)125-88(52-68-27-31-76(128)32-28-68)103(143)127-43-21-38-106(127,2)105(146)126-89(96(110)136)66-152-65-70-23-20-22-69(51-70)64-151-50-37-92(131)118-81(97(137)120-82)24-16-18-39-109/h20,22-23,27-34,51,55-56,59-60,75,81-89,111,115-117,128H,3-19,21,24-26,35-50,52-54,57-58,61-67,109H2,1-2H3,(H2,110,136)(H,112,132)(H,113,129)(H,114,133)(H,118,131)(H,119,130)(H,120,137)(H,121,138)(H,122,139)(H,123,142)(H,124,140)(H,125,141)(H,126,146)(H,134,135)(H,144,145)/t75?,81-,82-,83-,84-,85-,86-,87-,88-,89-,106-/m0/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

(2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 2163.63 g/mol, XLogP of 4.90, 55 rotatable bonds, 21 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29S,32S)-32-(4-aminobutyl)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)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-29-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166612035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).