(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C43H68N12O8 — CID 100989488

About (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 100989488) has the molecular formula C43H68N12O8 and a molecular weight of 881.09 g/mol. Its IUPAC name is (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• PubChem CID: 100989488
• Molecular Formula: C43H68N12O8
• Molecular Weight: 881.09 g/mol
• Exact Mass: 880.53
• IUPAC Name: (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C(=O)C1(N)CCCCCCC1)[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C43H68N12O8/c44-29(15-10-20-50-41(45)46)35(57)52-30(16-11-21-51-42(47)48)36(58)55(40(63)43(49)18-8-2-1-3-9-19-43)34(25-56)37(59)53-24-28-14-5-4-12-26(28)22-32(53)38(60)54-31-17-7-6-13-27(31)23-33(54)39(61)62/h4-5,12,14,27,29-34,56H,1-3,6-11,13,15-25,44,49H2,(H,52,57)(H,61,62)(H4,45,46,50)(H4,47,48,51)/t27-,29+,30-,31-,32+,33-,34-/m0/s1
• InChIKey: BFPHKPTVGJGXEM-PDGJQDHWSA-N
• XLogP: -0.74
• TPSA: 345.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	881.09
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The IUPAC name of (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 100989488) is (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

What is the SMILES notation for (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The canonical SMILES for (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N(C(=O)C1(N)CCCCCCC1)[C@@H](CO)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

The InChIKey is BFPHKPTVGJGXEM-PDGJQDHWSA-N. The full InChI is InChI=1S/C43H68N12O8/c44-29(15-10-20-50-41(45)46)35(57)52-30(16-11-21-51-42(47)48)36(58)55(40(63)43(49)18-8-2-1-3-9-19-43)34(25-56)37(59)53-24-28-14-5-4-12-26(28)22-32(53)38(60)54-31-17-7-6-13-27(31)23-33(54)39(61)62/h4-5,12,14,27,29-34,56H,1-3,6-11,13,15-25,44,49H2,(H,52,57)(H,61,62)(H4,45,46,50)(H4,47,48,51)/t27-,29+,30-,31-,32+,33-,34-/m0/s1.

What are the key properties of (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?

(2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 881.09 g/mol, XLogP of -0.74, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3aS,7aS)-1-[(3R)-2-[(2S)-2-[(1-aminocyclooctanecarbonyl)-[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 100989488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).