(5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid

C44H53FN6O12 — CID 171836119

About (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid

(5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 171836119) has the molecular formula C44H53FN6O12 and a molecular weight of 876.94 g/mol. Its IUPAC name is (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 171836119
• Molecular Formula: C44H53FN6O12
• Molecular Weight: 876.94 g/mol
• Exact Mass: 876.37
• IUPAC Name: (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• SMILES: Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc2cc(F)ccc2N1)C(C)OCc1ccccc1
• InChI: InChI=1S/C44H53FN6O12/c1-24-9-7-10-25(2)38(24)44(61)63-23-35(52)33(21-37(55)56)50-40(57)32(17-18-46)49-43(60)39(26(3)62-22-27-11-5-4-6-12-27)51-41(58)31(13-8-14-36(53)54)48-42(59)34-20-28-19-29(45)15-16-30(28)47-34/h4-7,9-12,15-16,19,26,31-34,39,47H,8,13-14,17-18,20-23,46H2,1-3H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,53,54)(H,55,56)/t26?,31-,32-,33-,34-,39-/m0/s1
• InChIKey: XXYBOIWLLQFTAA-LXNMORDMSA-N
• XLogP: 1.83
• TPSA: 281.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	876.94
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid?

The IUPAC name of (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (CID 171836119) is (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid.

What is the SMILES notation for (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid?

The canonical SMILES for (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is Cc1cccc(C)c1C(=O)OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H]1Cc2cc(F)ccc2N1)C(C)OCc1ccccc1.

What is the InChIKey of (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid?

The InChIKey is XXYBOIWLLQFTAA-LXNMORDMSA-N. The full InChI is InChI=1S/C44H53FN6O12/c1-24-9-7-10-25(2)38(24)44(61)63-23-35(52)33(21-37(55)56)50-40(57)32(17-18-46)49-43(60)39(26(3)62-22-27-11-5-4-6-12-27)51-41(58)31(13-8-14-36(53)54)48-42(59)34-20-28-19-29(45)15-16-30(28)47-34/h4-7,9-12,15-16,19,26,31-34,39,47H,8,13-14,17-18,20-23,46H2,1-3H3,(H,48,59)(H,49,60)(H,50,57)(H,51,58)(H,53,54)(H,55,56)/t26?,31-,32-,33-,34-,39-/m0/s1.

What are the key properties of (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid?

(5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 876.94 g/mol, XLogP of 1.83, 24 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-6-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-carboxy-4-(2,6-dimethylbenzoyl)oxy-3-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxo-3-phenylmethoxybutan-2-yl]amino]-5-[[(2S)-5-fluoro-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 171836119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).