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

C103H142F2N18O23S2 — CID 166498659

About (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (PubChem CID 166498659) has the molecular formula C103H142F2N18O23S2 and a molecular weight of 2102.50 g/mol. Its IUPAC name is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
• PubChem CID: 166498659
• Molecular Formula: C103H142F2N18O23S2
• Molecular Weight: 2102.50 g/mol
• Exact Mass: 2100.99
• IUPAC Name: (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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)NC(=O)[C@@H](C)NC1=O)C(=O)O
• InChI: InChI=1S/C103H142F2N18O23S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-88(126)116-80(101(140)141)33-34-87(125)109-38-41-143-43-46-146-60-91(129)110-39-42-144-44-45-145-59-90(128)108-37-18-17-23-79-95(134)114-65(2)94(133)117-81(50-69-56-111-77-31-27-71(104)52-75(69)77)96(135)118-82(51-70-57-112-78-32-28-72(105)53-76(70)78)97(136)120-84(55-92(130)131)99(138)119-83(54-73-58-107-64-113-73)98(137)121-85(49-66-25-29-74(124)30-26-66)100(139)123-40-20-36-103(123,3)102(142)122-86(93(106)132)63-148-62-68-22-19-21-67(48-68)61-147-47-35-89(127)115-79/h19,21-22,25-32,48,52-53,56-58,64-65,79-86,111-112,124H,4-18,20,23-24,33-47,49-51,54-55,59-63H2,1-3H3,(H2,106,132)(H,107,113)(H,108,128)(H,109,125)(H,110,129)(H,114,134)(H,115,127)(H,116,126)(H,117,133)(H,118,135)(H,119,138)(H,120,136)(H,121,137)(H,122,142)(H,130,131)(H,140,141)/t65-,79+,80+,81+,82+,83+,84+,85+,86+,103+/m1/s1
• InChIKey: QDXGQMKHNFNDOI-BNXRMEJXSA-N
• XLogP: 5.85
• TPSA: 604.61 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 24
• Rotatable Bonds: 51
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2102.50
LogP ≤ 5	5.85
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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid (CID 166498659) is (2S)-5-[2-[2-[2-[2-[2-[2-[4-[(5R,8S,14S,17S,20S,23S,26S,29R,32S)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)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)NC(=O)[C@@H](C)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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid?

The InChIKey is QDXGQMKHNFNDOI-BNXRMEJXSA-N. The full InChI is InChI=1S/C103H142F2N18O23S2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-24-88(126)116-80(101(140)141)33-34-87(125)109-38-41-143-43-46-146-60-91(129)110-39-42-144-44-45-145-59-90(128)108-37-18-17-23-79-95(134)114-65(2)94(133)117-81(50-69-56-111-77-31-27-71(104)52-75(69)77)96(135)118-82(51-70-57-112-78-32-28-72(105)53-76(70)78)97(136)120-84(55-92(130)131)99(138)119-83(54-73-58-107-64-113-73)98(137)121-85(49-66-25-29-74(124)30-26-66)100(139)123-40-20-36-103(123,3)102(142)122-86(93(106)132)63-148-62-68-22-19-21-67(48-68)61-147-47-35-89(127)115-79/h19,21-22,25-32,48,52-53,56-58,64-65,79-86,111-112,124H,4-18,20,23-24,33-47,49-51,54-55,59-63H2,1-3H3,(H2,106,132)(H,107,113)(H,108,128)(H,109,125)(H,110,129)(H,114,134)(H,115,127)(H,116,126)(H,117,133)(H,118,135)(H,119,138)(H,120,136)(H,121,137)(H,122,142)(H,130,131)(H,140,141)/t65-,79+,80+,81+,82+,83+,84+,85+,86+,103+/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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid has a molecular weight of 2102.50 g/mol, XLogP of 5.85, 51 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)-5-carbamoyl-20-(carboxymethyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-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-32-yl]butylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid is sourced from PubChem (CID 166498659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).