2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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

C66H80F2N18O13 — CID 166611834

About 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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-23,26-bis[(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 166611834) has the molecular formula C66H80F2N18O13 and a molecular weight of 1371.47 g/mol. Its IUPAC name is 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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-23,26-bis[(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: 166611834
• Molecular Formula: C66H80F2N18O13
• Molecular Weight: 1371.47 g/mol
• Exact Mass: 1370.61
• IUPAC Name: 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C66H80F2N18O13/c67-39-14-18-46-44(26-39)37(30-72-46)24-50-61(94)79-51(25-38-31-73-47-19-15-40(68)27-45(38)47)62(95)81-53(29-58(90)91)64(97)80-52(28-42-32-71-35-75-42)63(96)82-54(23-36-12-16-43(87)17-13-36)66(99)86-22-6-10-55(86)65(98)78-48(59(70)92)9-5-7-41-34-85(84-83-41)21-4-2-11-56(88)76-49(8-1-3-20-69)60(93)74-33-57(89)77-50/h12-19,26-27,30-32,34-35,48-55,72-73,87H,1-11,20-25,28-29,33,69H2,(H2,70,92)(H,71,75)(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)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1
• InChIKey: TULJICWJKLHPII-SDBIROSVSA-N
• XLogP: 0.01
• TPSA: 470.72 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1371.47
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	15
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-23,26-bis[(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-23,26-bis[(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 166611834) is 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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-23,26-bis[(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-23,26-bis[(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](Cc2c[nH]c3ccc(F)cc23)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-23,26-bis[(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 TULJICWJKLHPII-SDBIROSVSA-N. The full InChI is InChI=1S/C66H80F2N18O13/c67-39-14-18-46-44(26-39)37(30-72-46)24-50-61(94)79-51(25-38-31-73-47-19-15-40(68)27-45(38)47)62(95)81-53(29-58(90)91)64(97)80-52(28-42-32-71-35-75-42)63(96)82-54(23-36-12-16-43(87)17-13-36)66(99)86-22-6-10-55(86)65(98)78-48(59(70)92)9-5-7-41-34-85(84-83-41)21-4-2-11-56(88)76-49(8-1-3-20-69)60(93)74-33-57(89)77-50/h12-19,26-27,30-32,34-35,48-55,72-73,87H,1-11,20-25,28-29,33,69H2,(H2,70,92)(H,71,75)(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)/t48-,49-,50-,51-,52-,53-,54-,55-/m0/s1.

What are the key properties of 2-[(5S,8S,14S,17S,20S,23S,26S,32S)-32-(4-aminobutyl)-5-carbamoyl-23,26-bis[(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-23,26-bis[(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 1371.47 g/mol, XLogP of 0.01, 15 rotatable bonds, 15 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-23,26-bis[(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 166611834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).