2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid

C70H85F2N11O13S2 — CID 158588412

About 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid

2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid (PubChem CID 158588412) has the molecular formula C70H85F2N11O13S2 and a molecular weight of 1390.64 g/mol. Its IUPAC name is 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid
• PubChem CID: 158588412
• Molecular Formula: C70H85F2N11O13S2
• Molecular Weight: 1390.64 g/mol
• Exact Mass: 1389.57
• IUPAC Name: 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid
• SMILES: C[C@H]1NC(=O)[C@H](C(C)(C)C(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)CNC(=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)NC1=O
• InChI: InChI=1S/C70H85F2N11O13S2/c1-39-62(89)81-57(26-40-12-16-48(84)17-13-40)66(93)83-23-8-21-70(83,4)67(94)82-58(61(74)88)38-98-37-42-10-7-9-41(25-42)36-97-24-20-60(87)79-55(11-5-6-22-73)65(92)77-35-49(85)28-43(27-44-33-75-53-18-14-46(71)30-50(44)53)63(90)80-56(29-45-34-76-54-19-15-47(72)31-51(45)54)59(86)32-52(64(91)78-39)69(2,3)68(95)96/h7,9-10,12-19,25,30-31,33-34,39,43,52,55-58,75-76,84H,5-6,8,11,20-24,26-29,32,35-38,73H2,1-4H3,(H2,74,88)(H,77,92)(H,78,91)(H,79,87)(H,80,90)(H,81,89)(H,82,94)(H,95,96)/t39-,43-,52-,55+,56+,57+,58+,70+/m1/s1
• InChIKey: HUCXCZUKAJBQIN-SACPPKNISA-N
• XLogP: 5.05
• TPSA: 387.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1390.64
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	15

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,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid?

The IUPAC name of 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid (CID 158588412) is 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid?

The canonical SMILES for 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid is C[C@H]1NC(=O)[C@H](C(C)(C)C(=O)O)CC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)CC(=O)CNC(=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)NC1=O.

What is the InChIKey of 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid?

The InChIKey is HUCXCZUKAJBQIN-SACPPKNISA-N. The full InChI is InChI=1S/C70H85F2N11O13S2/c1-39-62(89)81-57(26-40-12-16-48(84)17-13-40)66(93)83-23-8-21-70(83,4)67(94)82-58(61(74)88)38-98-37-42-10-7-9-41(25-42)36-97-24-20-60(87)79-55(11-5-6-22-73)65(92)77-35-49(85)28-43(27-44-33-75-53-18-14-46(71)30-50(44)53)63(90)80-56(29-45-34-76-54-19-15-47(72)31-51(45)54)59(86)32-52(64(91)78-39)69(2,3)68(95)96/h7,9-10,12-19,25,30-31,33-34,39,43,52,55-58,75-76,84H,5-6,8,11,20-24,26-29,32,35-38,73H2,1-4H3,(H2,74,88)(H,77,92)(H,78,91)(H,79,87)(H,80,90)(H,81,89)(H,82,94)(H,95,96)/t39-,43-,52-,55+,56+,57+,58+,70+/m1/s1.

What are the key properties of 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid?

2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid has a molecular weight of 1390.64 g/mol, XLogP of 5.05, 13 rotatable bonds, 12 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,14S,17R,20S,23S,26R,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-8,17-dimethyl-7,13,16,19,22,25,28,31,34-nonaoxo-3,37-dithia-6,12,15,18,24,30,33-heptazatricyclo[37.3.1.08,12]tritetraconta-1(42),39(43),40-trien-20-yl]-2-methylpropanoic acid is sourced from PubChem (CID 158588412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).