(6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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

C68H94N18O13S — CID 155330891

About (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 155330891) has the molecular formula C68H94N18O13S and a molecular weight of 1403.68 g/mol. Its IUPAC name is (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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: 155330891
• Molecular Formula: C68H94N18O13S
• Molecular Weight: 1403.68 g/mol
• Exact Mass: 1402.70
• IUPAC Name: (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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: C[C@H]1NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)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/C68H94N18O13S/c1-42-61(90)76-48(60(69)89)21-13-14-28-86-39-46(83-84-86)37-53(75-58(88)40-99-33-32-98-31-30-97-29-27-72-57(87)25-12-11-24-56-59-54(41-100-56)81-68(96)82-59)66(95)79-50(34-43-16-5-3-6-17-43)64(93)77-49(22-15-26-73-67(70)71)62(91)78-51(35-44-18-7-4-8-19-44)65(94)80-52(63(92)74-42)36-45-38-85(2)55-23-10-9-20-47(45)55/h3-10,16-20,23,38-39,42,48-54,56,59H,11-15,21-22,24-37,40-41H2,1-2H3,(H2,69,89)(H,72,87)(H,74,92)(H,75,88)(H,76,90)(H,77,93)(H,78,91)(H,79,95)(H,80,94)(H4,70,71,73)(H2,81,82,96)/t42-,48+,49-,50-,51-,52+,53+,54+,56+,59+/m1/s1
• InChIKey: LNWQYOYMPFHAGQ-XAXHKXGYSA-N
• XLogP: -0.93
• TPSA: 444.75 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 19
• Rotatable Bonds: 28
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1403.68
LogP ≤ 5	-0.93
H-Bond Donors ≤ 5	13
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,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 155330891) is (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 C[C@H]1NC(=O)[C@H](Cc2cn(C)c3ccccc23)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)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,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 LNWQYOYMPFHAGQ-XAXHKXGYSA-N. The full InChI is InChI=1S/C68H94N18O13S/c1-42-61(90)76-48(60(69)89)21-13-14-28-86-39-46(83-84-86)37-53(75-58(88)40-99-33-32-98-31-30-97-29-27-72-57(87)25-12-11-24-56-59-54(41-100-56)81-68(96)82-59)66(95)79-50(34-43-16-5-3-6-17-43)64(93)77-49(22-15-26-73-67(70)71)62(91)78-51(35-44-18-7-4-8-19-44)65(94)80-52(63(92)74-42)36-45-38-85(2)55-23-10-9-20-47(45)55/h3-10,16-20,23,38-39,42,48-54,56,59H,11-15,21-22,24-37,40-41H2,1-2H3,(H2,69,89)(H,72,87)(H,74,92)(H,75,88)(H,76,90)(H,77,93)(H,78,91)(H,79,95)(H,80,94)(H4,70,71,73)(H2,81,82,96)/t42-,48+,49-,50-,51-,52+,53+,54+,56+,59+/m1/s1.

What are the key properties of (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 1403.68 g/mol, XLogP of -0.93, 28 rotatable bonds, 13 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R,12S,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]-15,21-dibenzyl-18-[3-(diaminomethylideneamino)propyl]-9-methyl-12-[(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 155330891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).