(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C45H66N12O10S — CID 134826909

About (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid

(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (PubChem CID 134826909) has the molecular formula C45H66N12O10S and a molecular weight of 967.16 g/mol. Its IUPAC name is (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• PubChem CID: 134826909
• Molecular Formula: C45H66N12O10S
• Molecular Weight: 967.16 g/mol
• Exact Mass: 966.47
• IUPAC Name: (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid
• SMILES: NCC[C@H](NC(=O)[C@@H]1CSCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21
• InChI: InChI=1S/C45H66N12O10S/c46-14-13-30(52-40(62)36-23-68-24-56(36)37(59)20-51-38(60)33-19-28(58)22-55(33)41(63)29-10-5-15-49-29)42(64)54-21-27-9-2-1-7-25(27)17-35(54)43(65)57-32-12-4-3-8-26(32)18-34(57)39(61)53-31(44(66)67)11-6-16-50-45(47)48/h1-2,7,9,26,28-36,49,58H,3-6,8,10-24,46H2,(H,51,60)(H,52,62)(H,53,61)(H,66,67)(H4,47,48,50)/t26-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1
• InChIKey: BJUCEGOTHQCFRP-UKGVJWNKSA-N
• XLogP: -2.71
• TPSA: 328.52 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.16
LogP ≤ 5	-2.71
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	13

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)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The IUPAC name of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid (CID 134826909) is (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is NCC[C@H](NC(=O)[C@@H]1CSCN1C(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H]1CCCN1)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N1[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)C[C@@H]2CCCC[C@@H]21.

What is the InChIKey of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

The InChIKey is BJUCEGOTHQCFRP-UKGVJWNKSA-N. The full InChI is InChI=1S/C45H66N12O10S/c46-14-13-30(52-40(62)36-23-68-24-56(36)37(59)20-51-38(60)33-19-28(58)22-55(33)41(63)29-10-5-15-49-29)42(64)54-21-27-9-2-1-7-25(27)17-35(54)43(65)57-32-12-4-3-8-26(32)18-34(57)39(61)53-31(44(66)67)11-6-16-50-45(47)48/h1-2,7,9,26,28-36,49,58H,3-6,8,10-24,46H2,(H,51,60)(H,52,62)(H,53,61)(H,66,67)(H4,47,48,50)/t26-,28+,29-,30-,31-,32-,33-,34-,35+,36-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid?

(2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid has a molecular weight of 967.16 g/mol, XLogP of -2.71, 17 rotatable bonds, 9 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3aS,7aS)-1-[(3R)-2-[(2S)-4-amino-2-[[(4R)-3-[2-[[(2S,4R)-4-hydroxy-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]-1,3-thiazolidine-4-carbonyl]amino]butanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic acid is sourced from PubChem (CID 134826909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).