(5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal

C38H50F3N7O2 — CID 138596045

About (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal

(5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal (PubChem CID 138596045) has the molecular formula C38H50F3N7O2 and a molecular weight of 693.86 g/mol. Its IUPAC name is (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal.

Molecular Properties

• Compound Name: (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal
• PubChem CID: 138596045
• Molecular Formula: C38H50F3N7O2
• Molecular Weight: 693.86 g/mol
• Exact Mass: 693.40
• IUPAC Name: (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal
• SMILES: CC[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2[C@@H](CCCC=O)[C@@H](N)C(C)C)[nH]c2ccccc12
• InChI: InChI=1S/C38H50F3N7O2/c1-4-30(42)38(50)47-20-24(40)15-26(47)18-29-28-9-5-6-10-31(28)44-36(29)37-45-32-17-23(39)12-13-33(32)48(37)21-27-16-25(41)19-46(27)34(11-7-8-14-49)35(43)22(2)3/h5-6,9-10,12-14,17,22,24-27,30,34-35,44H,4,7-8,11,15-16,18-21,42-43H2,1-3H3/t24-,25-,26-,27-,30-,34-,35-/m0/s1
• InChIKey: CGVLSBQYGXEZDB-KMRKPODXSA-N
• XLogP: 5.68
• TPSA: 126.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.86
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal?

The IUPAC name of (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal (CID 138596045) is (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal.

What is the SMILES notation for (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal?

The canonical SMILES for (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal is CC[C@H](N)C(=O)N1C[C@@H](F)C[C@H]1Cc1c(-c2nc3cc(F)ccc3n2C[C@@H]2C[C@H](F)CN2[C@@H](CCCC=O)[C@@H](N)C(C)C)[nH]c2ccccc12.

What is the InChIKey of (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal?

The InChIKey is CGVLSBQYGXEZDB-KMRKPODXSA-N. The full InChI is InChI=1S/C38H50F3N7O2/c1-4-30(42)38(50)47-20-24(40)15-26(47)18-29-28-9-5-6-10-31(28)44-36(29)37-45-32-17-23(39)12-13-33(32)48(37)21-27-16-25(41)19-46(27)34(11-7-8-14-49)35(43)22(2)3/h5-6,9-10,12-14,17,22,24-27,30,34-35,44H,4,7-8,11,15-16,18-21,42-43H2,1-3H3/t24-,25-,26-,27-,30-,34-,35-/m0/s1.

What are the key properties of (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal?

(5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal has a molecular weight of 693.86 g/mol, XLogP of 5.68, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,6S)-6-amino-5-[(2S,4S)-2-[[2-[3-[[(2R,4S)-1-[(2S)-2-aminobutanoyl]-4-fluoropyrrolidin-2-yl]methyl]-1H-indol-2-yl]-5-fluorobenzimidazol-1-yl]methyl]-4-fluoropyrrolidin-1-yl]-7-methyloctanal is sourced from PubChem (CID 138596045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).