(6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

C60H86N16O13S — CID 161418212

About (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

(6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (PubChem CID 161418212) has the molecular formula C60H86N16O13S and a molecular weight of 1271.51 g/mol. Its IUPAC name is (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

Molecular Properties

• Compound Name: (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• PubChem CID: 161418212
• Molecular Formula: C60H86N16O13S
• Molecular Weight: 1271.51 g/mol
• Exact Mass: 1270.63
• IUPAC Name: (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide
• SMILES: Cn1cc(C[C@@H]2CC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](CO)NC2=O)c2ccccc21
• InChI: InChI=1S/C60H86N16O13S/c1-75-32-39(41-14-5-6-17-48(41)75)29-38-30-49(78)44(28-37-12-3-2-4-13-37)69-56(83)43(16-11-20-65-59(62)63)68-57(84)45(31-40-33-76(74-73-40)22-10-9-15-42(54(61)81)67-58(85)46(34-77)70-55(38)82)66-52(80)35-89-27-26-88-25-24-87-23-21-64-51(79)19-8-7-18-50-53-47(36-90-50)71-60(86)72-53/h2-6,12-14,17,32-33,38,42-47,50,53,77H,7-11,15-16,18-31,34-36H2,1H3,(H2,61,81)(H,64,79)(H,66,80)(H,67,85)(H,68,84)(H,69,83)(H,70,82)(H4,62,63,65)(H2,71,72,86)/t38-,42+,43-,44-,45+,46-,47+,50?,53+/m1/s1
• InChIKey: VWJLEYIRCVKDPZ-DVJJCDHKSA-N
• XLogP: -1.60
• TPSA: 423.85 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 19
• Rotatable Bonds: 27
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1271.51
LogP ≤ 5	-1.60
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The IUPAC name of (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide (CID 161418212) is (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide.

What is the SMILES notation for (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The canonical SMILES for (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is Cn1cc(C[C@@H]2CC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCCC3SC[C@@H]4NC(=O)N[C@H]34)Cc3cn(nn3)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](CO)NC2=O)c2ccccc21.

What is the InChIKey of (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

The InChIKey is VWJLEYIRCVKDPZ-DVJJCDHKSA-N. The full InChI is InChI=1S/C60H86N16O13S/c1-75-32-39(41-14-5-6-17-48(41)75)29-38-30-49(78)44(28-37-12-3-2-4-13-37)69-56(83)43(16-11-20-65-59(62)63)68-57(84)45(31-40-33-76(74-73-40)22-10-9-15-42(54(61)81)67-58(85)46(34-77)70-55(38)82)66-52(80)35-89-27-26-88-25-24-87-23-21-64-51(79)19-8-7-18-50-53-47(36-90-50)71-60(86)72-53/h2-6,12-14,17,32-33,38,42-47,50,53,77H,7-11,15-16,18-31,34-36H2,1H3,(H2,61,81)(H,64,79)(H,66,80)(H,67,85)(H,68,84)(H,69,83)(H,70,82)(H4,62,63,65)(H2,71,72,86)/t38-,42+,43-,44-,45+,46-,47+,50?,53+/m1/s1.

What are the key properties of (6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide?

(6S,9R,12R,15R,18R,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide has a molecular weight of 1271.51 g/mol, XLogP of -1.60, 27 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,21S)-21-[[2-[2-[2-[2-[5-[(3aS,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-18-[3-(diaminomethylideneamino)propyl]-9-(hydroxymethyl)-12-[(1-methylindol-3-yl)methyl]-8,11,14,17,20-pentaoxo-1,7,10,16,19,24,25-heptazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide is sourced from PubChem (CID 161418212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).