2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid

C76H95F2N15O13S2 — CID 166740174

About 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid

2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid (PubChem CID 166740174) has the molecular formula C76H95F2N15O13S2 and a molecular weight of 1528.82 g/mol. Its IUPAC name is 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid
• PubChem CID: 166740174
• Molecular Formula: C76H95F2N15O13S2
• Molecular Weight: 1528.82 g/mol
• Exact Mass: 1527.66
• IUPAC Name: 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid
• SMILES: NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2c3cc(F)ccc3NC23CCCCCCC3)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O
• InChI: InChI=1S/C76H95F2N15O13S2/c77-48-17-21-55-52(32-48)47(37-82-55)31-58-70(101)88-60(35-54-53-33-49(78)18-22-56(53)92-76(54)24-6-2-1-3-7-25-76)72(103)89-61(36-67(97)98)73(104)87-59(34-50-38-81-43-84-50)71(102)90-62(30-44-15-19-51(94)20-16-44)75(106)93-27-9-5-14-64(93)74(105)91-63(68(80)99)42-108-41-46-12-10-11-45(29-46)40-107-28-23-65(95)85-57(13-4-8-26-79)69(100)83-39-66(96)86-58/h10-12,15-22,29,32-33,37-38,43,54,57-64,82,92,94H,1-9,13-14,23-28,30-31,34-36,39-42,79H2,(H2,80,99)(H,81,84)(H,83,100)(H,85,95)(H,86,96)(H,87,104)(H,88,101)(H,89,103)(H,90,102)(H,91,105)(H,97,98)/t54?,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
• InChIKey: GNACOJCMXCIYDU-ARSUJIKESA-N
• XLogP: 4.54
• TPSA: 436.25 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1528.82
LogP ≤ 5	4.54
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-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The IUPAC name of 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid (CID 166740174) is 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid.

What is the SMILES notation for 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The canonical SMILES for 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid is NCCCC[C@@H]1NC(=O)CCSCc2cccc(c2)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC2c3cc(F)ccc3NC23CCCCCCC3)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

The InChIKey is GNACOJCMXCIYDU-ARSUJIKESA-N. The full InChI is InChI=1S/C76H95F2N15O13S2/c77-48-17-21-55-52(32-48)47(37-82-55)31-58-70(101)88-60(35-54-53-33-49(78)18-22-56(53)92-76(54)24-6-2-1-3-7-25-76)72(103)89-61(36-67(97)98)73(104)87-59(34-50-38-81-43-84-50)71(102)90-62(30-44-15-19-51(94)20-16-44)75(106)93-27-9-5-14-64(93)74(105)91-63(68(80)99)42-108-41-46-12-10-11-45(29-46)40-107-28-23-65(95)85-57(13-4-8-26-79)69(100)83-39-66(96)86-58/h10-12,15-22,29,32-33,37-38,43,54,57-64,82,92,94H,1-9,13-14,23-28,30-31,34-36,39-42,79H2,(H2,80,99)(H,81,84)(H,83,100)(H,85,95)(H,86,96)(H,87,104)(H,88,101)(H,89,103)(H,90,102)(H,91,105)(H,97,98)/t54?,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1.

What are the key properties of 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid?

2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid has a molecular weight of 1528.82 g/mol, XLogP of 4.54, 15 rotatable bonds, 15 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R,8S,15S,18S,21S,24S,27S,33S)-33-(4-aminobutyl)-5-carbamoyl-27-[(5-fluoro-1H-indol-3-yl)methyl]-24-[(5-fluorospiro[1,3-dihydroindole-2,1'-cyclooctane]-3-yl)methyl]-15-[(4-hydroxyphenyl)methyl]-18-(1H-imidazol-5-ylmethyl)-7,14,17,20,23,26,29,32,35-nonaoxo-3,38-dithia-6,13,16,19,22,25,28,31,34-nonazatricyclo[38.3.1.08,13]tetratetraconta-1(43),40(44),41-trien-21-yl]acetic acid is sourced from PubChem (CID 166740174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).