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

C104H151F2N17O22S2 — CID 167256791

About (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 167256791) has the molecular formula C104H151F2N17O22S2 and a molecular weight of 2093.58 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 167256791
• Molecular Formula: C104H151F2N17O22S2
• Molecular Weight: 2093.58 g/mol
• Exact Mass: 2092.06
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=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]([C@@H](C)O)NC1=O)C(=O)O
• InChI: InChI=1S/C104H151F2N17O22S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-89(127)116-84(102(139)140)39-40-88(126)110-45-48-142-50-53-145-63-92(130)111-46-49-143-51-52-144-62-91(129)109-44-21-19-27-82-98(135)122-93(68(3)124)100(137)120-86(56-69-29-34-76(125)35-30-69)101(138)123-47-23-42-104(123,4)103(141)121-87(94(108)131)66-147-65-71-25-22-24-70(55-71)64-146-54-41-90(128)115-81(26-18-20-43-107)96(133)114-67(2)95(132)117-83(36-31-72-60-112-79-37-32-74(105)58-77(72)79)97(134)119-85(99(136)118-82)57-73-61-113-80-38-33-75(106)59-78(73)80/h22,24-25,29-30,32-35,37-38,55,58-61,67-68,81-87,93,112-113,124-125H,5-21,23,26-28,31,36,39-54,56-57,62-66,107H2,1-4H3,(H2,108,131)(H,109,129)(H,110,126)(H,111,130)(H,114,133)(H,115,128)(H,116,127)(H,117,132)(H,118,136)(H,119,134)(H,120,137)(H,121,141)(H,122,135)(H,139,140)/t67-,68-,81+,82+,83+,84+,85+,86+,87+,93+,104+/m1/s1
• InChIKey: UOTOGABKHSYXIW-YEAVOGJSSA-N
• XLogP: 6.31
• TPSA: 584.88 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2093.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	24

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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 167256791) is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](CCc2c[nH]c3ccc(F)cc23)NC(=O)[C@@H](C)NC(=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]([C@@H](C)O)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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is UOTOGABKHSYXIW-YEAVOGJSSA-N. The full InChI is InChI=1S/C104H151F2N17O22S2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-28-89(127)116-84(102(139)140)39-40-88(126)110-45-48-142-50-53-145-63-92(130)111-46-49-143-51-52-144-62-91(129)109-44-21-19-27-82-98(135)122-93(68(3)124)100(137)120-86(56-69-29-34-76(125)35-30-69)101(138)123-47-23-42-104(123,4)103(141)121-87(94(108)131)66-147-65-71-25-22-24-70(55-71)64-146-54-41-90(128)115-81(26-18-20-43-107)96(133)114-67(2)95(132)117-83(36-31-72-60-112-79-37-32-74(105)58-77(72)79)97(134)119-85(99(136)118-82)57-73-61-113-80-38-33-75(106)59-78(73)80/h22,24-25,29-30,32-35,37-38,55,58-61,67-68,81-87,93,112-113,124-125H,5-21,23,26-28,31,36,39-54,56-57,62-66,107H2,1-4H3,(H2,108,131)(H,109,129)(H,110,126)(H,111,130)(H,114,133)(H,115,128)(H,116,127)(H,117,132)(H,118,136)(H,119,134)(H,120,137)(H,121,141)(H,122,135)(H,139,140)/t67-,68-,81+,82+,83+,84+,85+,86+,87+,93+,104+/m1/s1.

What are the key properties of (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 2093.58 g/mol, XLogP of 6.31, 53 rotatable bonds, 19 hydrogen bond donors, and 24 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,29R,32S)-32-(4-aminobutyl)-5-carbamoyl-26-[2-(5-fluoro-1H-indol-3-yl)ethyl]-23-[(5-fluoro-1H-indol-3-yl)methyl]-17-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-8,29-dimethyl-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]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 167256791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).