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

C69H86FN15O13S2 — CID 169069794

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

2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid (PubChem CID 169069794) has the molecular formula C69H86FN15O13S2 and a molecular weight of 1416.67 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid
• PubChem CID: 169069794
• Molecular Formula: C69H86FN15O13S2
• Molecular Weight: 1416.67 g/mol
• Exact Mass: 1415.60
• IUPAC Name: 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid
• SMILES: C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)C(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](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC1=O
• InChI: InChI=1S/C69H86FN15O13S2/c1-69(30-43-32-75-49-11-3-2-10-47(43)49)68(98)83-54(29-60(89)90)64(94)80-53(28-45-33-73-38-77-45)63(93)81-55(25-39-14-17-46(86)18-15-39)67(97)85-22-7-13-57(85)66(96)82-56(61(72)91)37-100-36-41-9-6-8-40(24-41)35-99-23-20-58(87)78-51(12-4-5-21-71)62(92)76-34-59(88)79-52(65(95)84-69)26-42-31-74-50-19-16-44(70)27-48(42)50/h2-3,6,8-11,14-19,24,27,31-32,45,51-57,73-75,77,86H,4-5,7,12-13,20-23,25-26,28-30,33-38,71H2,1H3,(H2,72,91)(H,76,92)(H,78,87)(H,79,88)(H,80,94)(H,81,93)(H,82,96)(H,83,98)(H,84,95)(H,89,90)/t45?,51?,52-,53-,54-,55-,56-,57-,69-/m0/s1
• InChIKey: AZYVDPQCHFWJIZ-IVDCDFGVSA-N
• XLogP: 0.98
• TPSA: 435.39 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1416.67
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid (CID 169069794) is 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid.

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

The canonical SMILES for 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid is C[C@@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC(=O)C(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](CC2CNCN2)NC(=O)[C@H](CC(=O)O)NC1=O.

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

The InChIKey is AZYVDPQCHFWJIZ-IVDCDFGVSA-N. The full InChI is InChI=1S/C69H86FN15O13S2/c1-69(30-43-32-75-49-11-3-2-10-47(43)49)68(98)83-54(29-60(89)90)64(94)80-53(28-45-33-73-38-77-45)63(93)81-55(25-39-14-17-46(86)18-15-39)67(97)85-22-7-13-57(85)66(96)82-56(61(72)91)37-100-36-41-9-6-8-40(24-41)35-99-23-20-58(87)78-51(12-4-5-21-71)62(92)76-34-59(88)79-52(65(95)84-69)26-42-31-74-50-19-16-44(70)27-48(42)50/h2-3,6,8-11,14-19,24,27,31-32,45,51-57,73-75,77,86H,4-5,7,12-13,20-23,25-26,28-30,33-38,71H2,1H3,(H2,72,91)(H,76,92)(H,78,87)(H,79,88)(H,80,94)(H,81,93)(H,82,96)(H,83,98)(H,84,95)(H,89,90)/t45?,51?,52-,53-,54-,55-,56-,57-,69-/m0/s1.

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

2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid has a molecular weight of 1416.67 g/mol, XLogP of 0.98, 15 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17S,20S,23S,26S)-32-(4-aminobutyl)-5-carbamoyl-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(imidazolidin-4-ylmethyl)-23-(1H-indol-3-ylmethyl)-23-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-20-yl]acetic acid is sourced from PubChem (CID 169069794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).