(6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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

C77H95FN18O14S — CID 155643535

About (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 155643535) has the molecular formula C77H95FN18O14S and a molecular weight of 1547.78 g/mol. Its IUPAC name is (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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: 155643535
• Molecular Formula: C77H95FN18O14S
• Molecular Weight: 1547.78 g/mol
• Exact Mass: 1546.70
• IUPAC Name: (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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: Cn1cc(C[C@@H]2NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21
• InChI: InChI=1S/C77H95FN18O14S/c1-94-40-47(52-14-4-7-18-63(52)94)35-58-73(103)86-57(34-46-39-82-54-16-6-3-13-51(46)54)72(102)84-55(70(80)100)17-11-12-27-96-42-50(92-93-96)37-60(83-68(99)43-110-32-31-109-30-29-108-28-26-81-67(98)21-10-9-20-65-69-62(44-111-65)90-77(107)91-69)75(105)85-56(33-45-22-24-49(78)25-23-45)71(101)89-61(38-66(79)97)76(106)88-59(74(104)87-58)36-48-41-95(2)64-19-8-5-15-53(48)64/h3-8,13-16,18-19,22-25,39-42,55-62,65,69,82H,9-12,17,20-21,26-38,43-44H2,1-2H3,(H2,79,97)(H2,80,100)(H,81,98)(H,83,99)(H,84,102)(H,85,105)(H,86,103)(H,87,104)(H,88,106)(H,89,101)(H2,90,91,107)/t55-,56-,57+,58-,59-,60-,61+,62-,65-,69-/m0/s1
• InChIKey: FDBUEOILPKRPHT-QVOGISQOSA-N
• XLogP: 1.23
• TPSA: 444.16 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1547.78
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	20

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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 155643535) is (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 Cn1cc(C[C@@H]2NC(=O)[C@H](Cc3cn(C)c4ccccc34)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc3ccc(F)cc3)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]3SC[C@@H]4NC(=O)N[C@@H]43)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC2=O)c2ccccc21.

What is the InChIKey of (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 FDBUEOILPKRPHT-QVOGISQOSA-N. The full InChI is InChI=1S/C77H95FN18O14S/c1-94-40-47(52-14-4-7-18-63(52)94)35-58-73(103)86-57(34-46-39-82-54-16-6-3-13-51(46)54)72(102)84-55(70(80)100)17-11-12-27-96-42-50(92-93-96)37-60(83-68(99)43-110-32-31-109-30-29-108-28-26-81-67(98)21-10-9-20-65-69-62(44-111-65)90-77(107)91-69)75(105)85-56(33-45-22-24-49(78)25-23-45)71(101)89-61(38-66(79)97)76(106)88-59(74(104)87-58)36-48-41-95(2)64-19-8-5-15-53(48)64/h3-8,13-16,18-19,22-25,39-42,55-62,65,69,82H,9-12,17,20-21,26-38,43-44H2,1-2H3,(H2,79,97)(H2,80,100)(H,81,98)(H,83,99)(H,84,102)(H,85,105)(H,86,103)(H,87,104)(H,88,106)(H,89,101)(H2,90,91,107)/t55-,56-,57+,58-,59-,60-,61+,62-,65-,69-/m0/s1.

What are the key properties of (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 1547.78 g/mol, XLogP of 1.23, 28 rotatable bonds, 13 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,15S,18R,21S,24S)-24-[[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-18-(2-amino-2-oxoethyl)-21-[(4-fluorophenyl)methyl]-9-(1H-indol-3-ylmethyl)-12,15-bis[(1-methylindol-3-yl)methyl]-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 155643535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).