2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid

C61H77FN14O13S2 — CID 166740138

About 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid

2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid (PubChem CID 166740138) has the molecular formula C61H77FN14O13S2 and a molecular weight of 1297.50 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid
• PubChem CID: 166740138
• Molecular Formula: C61H77FN14O13S2
• Molecular Weight: 1297.50 g/mol
• Exact Mass: 1296.52
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid
• SMILES: CC1(C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=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)NC1=O
• InChI: InChI=1S/C61H77FN14O13S2/c1-61(2)60(89)74-44(23-37-27-66-42-16-13-38(62)24-41(37)42)55(84)71-46(26-52(80)81)57(86)70-45(25-39-28-65-33-68-39)56(85)72-47(22-34-11-14-40(77)15-12-34)59(88)76-19-6-10-49(76)58(87)73-48(53(64)82)32-91-31-36-8-5-7-35(21-36)30-90-20-17-50(78)69-43(9-3-4-18-63)54(83)67-29-51(79)75-61/h5,7-8,11-16,21,24,27-28,33,43-49,66,77H,3-4,6,9-10,17-20,22-23,25-26,29-32,63H2,1-2H3,(H2,64,82)(H,65,68)(H,67,83)(H,69,78)(H,70,86)(H,71,84)(H,72,85)(H,73,87)(H,74,89)(H,75,79)(H,80,81)/t43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: ONQLBNPYRZFDIJ-BHBHXYCSSA-N
• XLogP: 0.33
• TPSA: 424.22 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1297.50
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	16

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,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid?

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid (CID 166740138) is 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid?

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid is CC1(C)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=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)NC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid?

The InChIKey is ONQLBNPYRZFDIJ-BHBHXYCSSA-N. The full InChI is InChI=1S/C61H77FN14O13S2/c1-61(2)60(89)74-44(23-37-27-66-42-16-13-38(62)24-41(37)42)55(84)71-46(26-52(80)81)57(86)70-45(25-39-28-65-33-68-39)56(85)72-47(22-34-11-14-40(77)15-12-34)59(88)76-19-6-10-49(76)58(87)73-48(53(64)82)32-91-31-36-8-5-7-35(21-36)30-90-20-17-50(78)69-43(9-3-4-18-63)54(83)67-29-51(79)75-61/h5,7-8,11-16,21,24,27-28,33,43-49,66,77H,3-4,6,9-10,17-20,22-23,25-26,29-32,63H2,1-2H3,(H2,64,82)(H,65,68)(H,67,83)(H,69,78)(H,70,86)(H,71,84)(H,72,85)(H,73,87)(H,74,89)(H,75,79)(H,80,81)/t43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid?

2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid has a molecular weight of 1297.50 g/mol, XLogP of 0.33, 13 rotatable bonds, 14 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-26,26-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]acetic acid is sourced from PubChem (CID 166740138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).