(6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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

C63H100N22O13S — CID 170196522

About (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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 170196522) has the molecular formula C63H100N22O13S and a molecular weight of 1405.70 g/mol. Its IUPAC name is (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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: 170196522
• Molecular Formula: C63H100N22O13S
• Molecular Weight: 1405.70 g/mol
• Exact Mass: 1404.76
• IUPAC Name: (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCc2cnc[nH]2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC1=O
• InChI: InChI=1S/C63H100N22O13S/c1-38(2)30-46-58(92)75-42(54(64)88)14-8-9-24-85-34-41(83-84-85)32-48(74-52(87)35-98-29-28-97-27-26-96-25-23-70-51(86)18-7-6-17-50-53-49(36-99-50)81-63(95)82-53)60(94)77-43(15-10-21-71-61(65)66)55(89)78-45(20-19-40-33-69-37-73-40)57(91)80-47(31-39-12-4-3-5-13-39)59(93)76-44(56(90)79-46)16-11-22-72-62(67)68/h3-5,12-13,33-34,37-38,42-50,53H,6-11,14-32,35-36H2,1-2H3,(H2,64,88)(H,69,73)(H,70,86)(H,74,87)(H,75,92)(H,76,93)(H,77,94)(H,78,89)(H,79,90)(H,80,91)(H4,65,66,71)(H4,67,68,72)(H2,81,82,95)/t42-,43+,44+,45+,46+,47+,48-,49-,50-,53-/m0/s1
• InChIKey: UQNXMOJVJBEYLJ-QGFZKXSDSA-N
• XLogP: -3.47
• TPSA: 532.90 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 20
• Rotatable Bonds: 33
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1405.70
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	16
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'}, {'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,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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 170196522) is (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCc2cnc[nH]2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@@H]32)Cc2cn(nn2)CCCC[C@@H](C(N)=O)NC1=O.

What is the InChIKey of (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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 UQNXMOJVJBEYLJ-QGFZKXSDSA-N. The full InChI is InChI=1S/C63H100N22O13S/c1-38(2)30-46-58(92)75-42(54(64)88)14-8-9-24-85-34-41(83-84-85)32-48(74-52(87)35-98-29-28-97-27-26-96-25-23-70-51(86)18-7-6-17-50-53-49(36-99-50)81-63(95)82-53)60(94)77-43(15-10-21-71-61(65)66)55(89)78-45(20-19-40-33-69-37-73-40)57(91)80-47(31-39-12-4-3-5-13-39)59(93)76-44(56(90)79-46)16-11-22-72-62(67)68/h3-5,12-13,33-34,37-38,42-50,53H,6-11,14-32,35-36H2,1-2H3,(H2,64,88)(H,69,73)(H,70,86)(H,74,87)(H,75,92)(H,76,93)(H,77,94)(H,78,89)(H,79,90)(H,80,91)(H4,65,66,71)(H4,67,68,72)(H2,81,82,95)/t42-,43+,44+,45+,46+,47+,48-,49-,50-,53-/m0/s1.

What are the key properties of (6S,9R,12R,15R,18R,21R,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]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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 1405.70 g/mol, XLogP of -3.47, 33 rotatable bonds, 16 hydrogen bond donors, and 20 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-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]acetyl]amino]-15-benzyl-12,21-bis[3-(diaminomethylideneamino)propyl]-18-[2-(1H-imidazol-5-yl)ethyl]-9-(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 170196522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).