2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

C71H85F2N13O11S2 — CID 169069851

About 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid

2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (PubChem CID 169069851) has the molecular formula C71H85F2N13O11S2 and a molecular weight of 1398.67 g/mol. Its IUPAC name is 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• PubChem CID: 169069851
• Molecular Formula: C71H85F2N13O11S2
• Molecular Weight: 1398.67 g/mol
• Exact Mass: 1397.59
• IUPAC Name: 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid
• SMILES: Cc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1
• InChI: InChI=1S/C71H85F2N13O11S2/c1-41-11-13-43(14-12-41)27-60-69(96)86-23-7-20-71(86,3)70(97)76-22-25-99-39-45-9-6-8-44(26-45)38-98-24-19-62(88)81-56(10-4-5-21-74)66(93)80-42(2)64(91)82-57(29-48-36-78-55-18-16-50(73)32-53(48)55)61(87)30-46(28-47-35-77-54-17-15-49(72)31-52(47)54)65(92)83-59(34-63(89)90)68(95)84-58(67(94)85-60)33-51-37-75-40-79-51/h6,8-9,11-18,26,31-32,35-37,40,42,46,56-60,77-78H,4-5,7,10,19-25,27-30,33-34,38-39,74H2,1-3H3,(H,75,79)(H,76,97)(H,80,93)(H,81,88)(H,82,91)(H,83,92)(H,84,95)(H,85,94)(H,89,90)/t42-,46-,56+,57+,58+,59+,60+,71+/m1/s1
• InChIKey: ISJFVRPRZAKIRK-UIPSIWLISA-N
• XLogP: 5.40
• TPSA: 364.66 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1398.67
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The IUPAC name of 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid (CID 169069851) is 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid.

What is the SMILES notation for 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The canonical SMILES for 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is Cc1ccc(C[C@@H]2NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)CC(=O)[C@H](Cc3c[nH]c4ccc(F)cc34)NC(=O)[C@@H](C)NC(=O)[C@H](CCCCN)NC(=O)CCSCc3cccc(c3)CSCCNC(=O)[C@]3(C)CCCN3C2=O)cc1.

What is the InChIKey of 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

The InChIKey is ISJFVRPRZAKIRK-UIPSIWLISA-N. The full InChI is InChI=1S/C71H85F2N13O11S2/c1-41-11-13-43(14-12-41)27-60-69(96)86-23-7-20-71(86,3)70(97)76-22-25-99-39-45-9-6-8-44(26-45)38-98-24-19-62(88)81-56(10-4-5-21-74)66(93)80-42(2)64(91)82-57(29-48-36-78-55-18-16-50(73)32-53(48)55)61(87)30-46(28-47-35-77-54-17-15-49(72)31-52(47)54)65(92)83-59(34-63(89)90)68(95)84-58(67(94)85-60)33-51-37-75-40-79-51/h6,8-9,11-18,26,31-32,35-37,40,42,46,56-60,77-78H,4-5,7,10,19-25,27-30,33-34,38-39,74H2,1-3H3,(H,75,79)(H,76,97)(H,80,93)(H,81,88)(H,82,91)(H,83,92)(H,84,95)(H,85,94)(H,89,90)/t42-,46-,56+,57+,58+,59+,60+,71+/m1/s1.

What are the key properties of 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid?

2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid has a molecular weight of 1398.67 g/mol, XLogP of 5.40, 14 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(8S,14S,17S,20S,23R,26S,29R,32S)-32-(4-aminobutyl)-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-17-(1H-imidazol-5-ylmethyl)-8,29-dimethyl-14-[(4-methylphenyl)methyl]-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,21,27,30,33-octazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]acetic acid is sourced from PubChem (CID 169069851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).