1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate

C34H34Cl3N3O8 — CID 167671984

About 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate

1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate (PubChem CID 167671984) has the molecular formula C34H34Cl3N3O8 and a molecular weight of 719.02 g/mol. Its IUPAC name is 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate.

Molecular Properties

• Compound Name: 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate
• PubChem CID: 167671984
• Molecular Formula: C34H34Cl3N3O8
• Molecular Weight: 719.02 g/mol
• Exact Mass: 717.14
• IUPAC Name: 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate
• SMILES: CCOC(=O)OC(C)OC(=O)[C@H](CNC(=O)N[C@@H]1CCc2ccccc21)CC(=O)c1c(Cl)cc(C(=O)NCc2cccc(Cl)c2)cc1Cl
• InChI: InChI=1S/C34H34Cl3N3O8/c1-3-46-34(45)48-19(2)47-32(43)23(18-39-33(44)40-28-12-11-21-8-4-5-10-25(21)28)16-29(41)30-26(36)14-22(15-27(30)37)31(42)38-17-20-7-6-9-24(35)13-20/h4-10,13-15,19,23,28H,3,11-12,16-18H2,1-2H3,(H,38,42)(H2,39,40,44)/t19?,23-,28+/m0/s1
• InChIKey: UGDLOUYAFSMUMX-MZAOHFLBSA-N
• XLogP: 6.81
• TPSA: 149.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.02
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate?

The IUPAC name of 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate (CID 167671984) is 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate.

What is the SMILES notation for 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate?

The canonical SMILES for 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate is CCOC(=O)OC(C)OC(=O)[C@H](CNC(=O)N[C@@H]1CCc2ccccc21)CC(=O)c1c(Cl)cc(C(=O)NCc2cccc(Cl)c2)cc1Cl.

What is the InChIKey of 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate?

The InChIKey is UGDLOUYAFSMUMX-MZAOHFLBSA-N. The full InChI is InChI=1S/C34H34Cl3N3O8/c1-3-46-34(45)48-19(2)47-32(43)23(18-39-33(44)40-28-12-11-21-8-4-5-10-25(21)28)16-29(41)30-26(36)14-22(15-27(30)37)31(42)38-17-20-7-6-9-24(35)13-20/h4-10,13-15,19,23,28H,3,11-12,16-18H2,1-2H3,(H,38,42)(H2,39,40,44)/t19?,23-,28+/m0/s1.

What are the key properties of 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate?

1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate has a molecular weight of 719.02 g/mol, XLogP of 6.81, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethoxycarbonyloxyethyl (2S)-4-[2,6-dichloro-4-[(3-chlorophenyl)methylcarbamoyl]phenyl]-2-[[[(1R)-2,3-dihydro-1H-inden-1-yl]carbamoylamino]methyl]-4-oxobutanoate is sourced from PubChem (CID 167671984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).