2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid

C67H89F2N17O13 — CID 162300528

About 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid

2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid (PubChem CID 162300528) has the molecular formula C67H89F2N17O13 and a molecular weight of 1378.55 g/mol. Its IUPAC name is 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid
• PubChem CID: 162300528
• Molecular Formula: C67H89F2N17O13
• Molecular Weight: 1378.55 g/mol
• Exact Mass: 1377.68
• IUPAC Name: 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCCCn2cc(nn2)CCC[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](CC2CCC3CCC(F)CC32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C67H89F2N17O13/c68-41-17-16-38-14-15-39(46(38)28-41)26-52-63(95)81-54(31-59(90)91)65(97)80-53(30-44-33-72-36-75-44)64(96)82-55(25-37-12-19-45(87)20-13-37)67(99)86-24-6-10-56(86)66(98)78-49(60(71)92)9-5-7-43-35-85(84-83-43)23-4-2-11-57(88)76-50(8-1-3-22-70)61(93)74-34-58(89)77-51(62(94)79-52)27-40-32-73-48-21-18-42(69)29-47(40)48/h12-13,18-21,29,32-33,35-36,38-39,41,46,49-56,73,87H,1-11,14-17,22-28,30-31,34,70H2,(H2,71,92)(H,72,75)(H,74,93)(H,76,88)(H,77,89)(H,78,98)(H,79,94)(H,80,97)(H,81,95)(H,82,96)(H,90,91)/t38?,39?,41?,46?,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
• InChIKey: VTHPGBVILBTFQO-DDFUKATLSA-N
• XLogP: 0.71
• TPSA: 454.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1378.55
LogP ≤ 5	0.71
H-Bond Donors ≤ 5	14
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-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid?

The IUPAC name of 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid (CID 162300528) is 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid.

What is the SMILES notation for 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid?

The canonical SMILES for 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid is NCCCC[C@@H]1NC(=O)CCCCn2cc(nn2)CCC[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](CC2CCC3CCC(F)CC32)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid?

The InChIKey is VTHPGBVILBTFQO-DDFUKATLSA-N. The full InChI is InChI=1S/C67H89F2N17O13/c68-41-17-16-38-14-15-39(46(38)28-41)26-52-63(95)81-54(31-59(90)91)65(97)80-53(30-44-33-72-36-75-44)64(96)82-55(25-37-12-19-45(87)20-13-37)67(99)86-24-6-10-56(86)66(98)78-49(60(71)92)9-5-7-43-35-85(84-83-43)23-4-2-11-57(88)76-50(8-1-3-22-70)61(93)74-34-58(89)77-51(62(94)79-52)27-40-32-73-48-21-18-42(69)29-47(40)48/h12-13,18-21,29,32-33,35-36,38-39,41,46,49-56,73,87H,1-11,14-17,22-28,30-31,34,70H2,(H2,71,92)(H,72,75)(H,74,93)(H,76,88)(H,77,89)(H,78,98)(H,79,94)(H,80,97)(H,81,95)(H,82,96)(H,90,91)/t38?,39?,41?,46?,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1.

What are the key properties of 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid?

2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid has a molecular weight of 1378.55 g/mol, XLogP of 0.71, 15 rotatable bonds, 14 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23-[(6-fluoro-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-1-yl)methyl]-26-[(5-fluoro-1H-indol-3-yl)methyl]-14-[(4-hydroxyphenyl)methyl]-17-(1H-imidazol-5-ylmethyl)-7,13,16,19,22,25,28,31,34-nonaoxo-6,12,15,18,21,24,27,30,33,39,40,41-dodecazatricyclo[37.2.1.08,12]dotetraconta-1(42),40-dien-20-yl]acetic acid is sourced from PubChem (CID 162300528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).