2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid

C69H83F2N15O13S2 — CID 166611849

About 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid

2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid (PubChem CID 166611849) has the molecular formula C69H83F2N15O13S2 and a molecular weight of 1432.64 g/mol. Its IUPAC name is 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid
• PubChem CID: 166611849
• Molecular Formula: C69H83F2N15O13S2
• Molecular Weight: 1432.64 g/mol
• Exact Mass: 1431.57
• IUPAC Name: 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid
• SMILES: CC(C)[C@H]1C(=O)N[C@H](C(N)=O)CSCc2cccc(c2)CSCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C
• InChI: InChI=1S/C69H83F2N15O13S2/c1-37(2)61-68(98)85-57(62(73)92)35-101-34-40-8-6-7-39(21-40)33-100-20-18-58(88)79-51(9-4-5-19-72)63(93)77-32-59(89)80-52(23-41-29-75-49-16-12-43(70)25-47(41)49)64(94)81-53(24-42-30-76-50-17-13-44(71)26-48(42)50)65(95)83-55(28-60(90)91)67(97)82-54(27-45-31-74-36-78-45)66(96)84-56(69(99)86(61)3)22-38-10-14-46(87)15-11-38/h6-8,10-17,21,25-26,29-31,36-37,51-57,61,75-76,87H,4-5,9,18-20,22-24,27-28,32-35,72H2,1-3H3,(H2,73,92)(H,74,78)(H,77,93)(H,79,88)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,98)(H,90,91)/t51-,52-,53-,54-,55-,56-,57-,61-/m0/s1
• InChIKey: CPIYUVOMQRMNKZ-NXRXXZFZSA-N
• XLogP: 2.28
• TPSA: 440.01 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1432.64
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	15
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,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid (CID 166611849) is 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid is CC(C)[C@H]1C(=O)N[C@H](C(N)=O)CSCc2cccc(c2)CSCCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N[C@@H](Cc2c[nH]c3ccc(F)cc23)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1C.

What is the InChIKey of 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid?

The InChIKey is CPIYUVOMQRMNKZ-NXRXXZFZSA-N. The full InChI is InChI=1S/C69H83F2N15O13S2/c1-37(2)61-68(98)85-57(62(73)92)35-101-34-40-8-6-7-39(21-40)33-100-20-18-58(88)79-51(9-4-5-19-72)63(93)77-32-59(89)80-52(23-41-29-75-49-16-12-43(70)25-47(41)49)64(94)81-53(24-42-30-76-50-17-13-44(71)26-48(42)50)65(95)83-55(28-60(90)91)67(97)82-54(27-45-31-74-36-78-45)66(96)84-56(69(99)86(61)3)22-38-10-14-46(87)15-11-38/h6-8,10-17,21,25-26,29-31,36-37,51-57,61,75-76,87H,4-5,9,18-20,22-24,27-28,32-35,72H2,1-3H3,(H2,73,92)(H,74,78)(H,77,93)(H,79,88)(H,80,89)(H,81,94)(H,82,97)(H,83,95)(H,84,96)(H,85,98)(H,90,91)/t51-,52-,53-,54-,55-,56-,57-,61-/m0/s1.

What are the key properties of 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid?

2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid has a molecular weight of 1432.64 g/mol, XLogP of 2.28, 16 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,11S,14S,17S,20S,23S,29S)-29-(4-aminobutyl)-5-carbamoyl-20,23-bis[(5-fluoro-1H-indol-3-yl)methyl]-11-[(4-hydroxyphenyl)methyl]-14-(1H-imidazol-5-ylmethyl)-9-methyl-7,10,13,16,19,22,25,28,31-nonaoxo-8-propan-2-yl-3,34-dithia-6,9,12,15,18,21,24,27,30-nonazabicyclo[34.3.1]tetraconta-1(39),36(40),37-trien-17-yl]acetic acid is sourced from PubChem (CID 166611849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).