(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

C69H93FN16O14S — CID 155331039

About (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide

(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (PubChem CID 155331039) has the molecular formula C69H93FN16O14S and a molecular weight of 1421.67 g/mol. Its IUPAC name is (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• PubChem CID: 155331039
• Molecular Formula: C69H93FN16O14S
• Molecular Weight: 1421.67 g/mol
• Exact Mass: 1420.68
• IUPAC Name: (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide
• SMILES: CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C69H93FN16O14S/c1-41(2)31-49-63(91)77-50(32-42-13-5-4-6-14-42)65(93)79-52(34-44-37-85(3)56-17-8-7-15-47(44)56)66(94)78-51(33-43-20-22-45(70)23-21-43)64(92)75-48(62(72)90)16-11-12-25-86-38-46(83-84-86)35-53(67(95)80-54(36-58(71)87)68(96)76-49)74-60(89)39-100-30-29-99-28-27-98-26-24-73-59(88)19-10-9-18-57-61-55(40-101-57)81-69(97)82-61/h4-8,13-15,17,20-23,37-38,41,48-55,57,61H,9-12,16,18-19,24-36,39-40H2,1-3H3,(H2,71,87)(H2,72,90)(H,73,88)(H,74,89)(H,75,92)(H,76,96)(H,77,91)(H,78,94)(H,79,93)(H,80,95)(H2,81,82,97)/t48-,49+,50+,51+,52+,53-,54+,55+,57?,61+/m0/s1
• InChIKey: WIEHRBBSSQVPSO-CZZBKIGLSA-N
• XLogP: 0.06
• TPSA: 423.44 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.67
LogP ≤ 5	0.06
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The IUPAC name of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide (CID 155331039) is (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide.

What is the SMILES notation for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The canonical SMILES for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is CC(C)C[C@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC2SC[C@H]3NC(=O)N[C@@H]23)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

The InChIKey is WIEHRBBSSQVPSO-CZZBKIGLSA-N. The full InChI is InChI=1S/C69H93FN16O14S/c1-41(2)31-49-63(91)77-50(32-42-13-5-4-6-14-42)65(93)79-52(34-44-37-85(3)56-17-8-7-15-47(44)56)66(94)78-51(33-43-20-22-45(70)23-21-43)64(92)75-48(62(72)90)16-11-12-25-86-38-46(83-84-86)35-53(67(95)80-54(36-58(71)87)68(96)76-49)74-60(89)39-100-30-29-99-28-27-98-26-24-73-59(88)19-10-9-18-57-61-55(40-101-57)81-69(97)82-61/h4-8,13-15,17,20-23,37-38,41,48-55,57,61H,9-12,16,18-19,24-36,39-40H2,1-3H3,(H2,71,87)(H2,72,90)(H,73,88)(H,74,89)(H,75,92)(H,76,96)(H,77,91)(H,78,94)(H,79,93)(H,80,95)(H2,81,82,97)/t48-,49+,50+,51+,52+,53-,54+,55+,57?,61+/m0/s1.

What are the key properties of (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide?

(6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide has a molecular weight of 1421.67 g/mol, XLogP of 0.06, 28 rotatable bonds, 12 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12R,15R,18R,21R,24S)-24-[[2-[2-[2-[2-[5-[(3aR,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-21-(2-amino-2-oxoethyl)-15-benzyl-9-[(4-fluorophenyl)methyl]-12-[(1-methylindol-3-yl)methyl]-18-(2-methylpropyl)-8,11,14,17,20,23-hexaoxo-1,7,10,13,16,19,22,27,28-nonazabicyclo[24.2.1]nonacosa-26(29),27-diene-6-carboxamide is sourced from PubChem (CID 155331039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).