(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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid

C44H54N6O12 — CID 166456009

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)-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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (PubChem CID 166456009) has the molecular formula C44H54N6O12 and a molecular weight of 858.95 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)-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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid
• PubChem CID: 166456009
• Molecular Formula: C44H54N6O12
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.38
• 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)-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]1Cc2ccccc2N1)C(C)OCc1ccccc1
• InChI: InChI=1S/C44H54N6O12/c1-25-11-9-12-26(2)38(25)44(60)62-24-35(51)33(22-37(54)55)49-40(56)32(19-20-45)48-43(59)39(27(3)61-23-28-13-5-4-6-14-28)50-41(57)31(17-10-18-36(52)53)47-42(58)34-21-29-15-7-8-16-30(29)46-34/h4-9,11-16,27,31-34,39,46H,10,17-24,45H2,1-3H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,52,53)(H,54,55)/t27?,31-,32-,33-,34-,39-/m0/s1
• InChIKey: SWKKYBZWAWQYJJ-FCWIVXBWSA-N
• XLogP: 1.69
• TPSA: 281.65 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	1.69
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)-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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid (CID 166456009) 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)-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)-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)-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]1Cc2ccccc2N1)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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid?

The InChIKey is SWKKYBZWAWQYJJ-FCWIVXBWSA-N. The full InChI is InChI=1S/C44H54N6O12/c1-25-11-9-12-26(2)38(25)44(60)62-24-35(51)33(22-37(54)55)49-40(56)32(19-20-45)48-43(59)39(27(3)61-23-28-13-5-4-6-14-28)50-41(57)31(17-10-18-36(52)53)47-42(58)34-21-29-15-7-8-16-30(29)46-34/h4-9,11-16,27,31-34,39,46H,10,17-24,45H2,1-3H3,(H,47,58)(H,48,59)(H,49,56)(H,50,57)(H,52,53)(H,54,55)/t27?,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)-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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid has a molecular weight of 858.95 g/mol, XLogP of 1.69, 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)-2,3-dihydro-1H-indole-2-carbonyl]amino]-6-oxohexanoic acid is sourced from PubChem (CID 166456009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).