2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid

C46H56N6O12 — CID 58606295

About 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid

2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid (PubChem CID 58606295) has the molecular formula C46H56N6O12 and a molecular weight of 884.98 g/mol. Its IUPAC name is 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid
• PubChem CID: 58606295
• Molecular Formula: C46H56N6O12
• Molecular Weight: 884.98 g/mol
• Exact Mass: 884.40
• IUPAC Name: 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid
• SMILES: CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CCCC(=O)OC(C)(C)C)NC(=O)c1ccccc1C(=O)O)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C46H56N6O12/c1-5-15-33(39(55)43(59)48-25-36(53)51-38(40(47)56)29-18-10-7-11-19-29)49-42(58)35-24-30(63-27-28-16-8-6-9-17-28)26-52(35)44(60)34(22-14-23-37(54)64-46(2,3)4)50-41(57)31-20-12-13-21-32(31)45(61)62/h6-13,16-21,30,33-35,38H,5,14-15,22-27H2,1-4H3,(H2,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,53)(H,61,62)/t30-,33?,34+,35+,38+/m1/s1
• InChIKey: UMWSBALLEZPTHQ-SDFYYCLZSA-N
• XLogP: 2.49
• TPSA: 269.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 22
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	884.98
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid (CID 58606295) is 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid is CCCC(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](CCCC(=O)OC(C)(C)C)NC(=O)c1ccccc1C(=O)O)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1.

What is the InChIKey of 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid?

The InChIKey is UMWSBALLEZPTHQ-SDFYYCLZSA-N. The full InChI is InChI=1S/C46H56N6O12/c1-5-15-33(39(55)43(59)48-25-36(53)51-38(40(47)56)29-18-10-7-11-19-29)49-42(58)35-24-30(63-27-28-16-8-6-9-17-28)26-52(35)44(60)34(22-14-23-37(54)64-46(2,3)4)50-41(57)31-20-12-13-21-32(31)45(61)62/h6-13,16-21,30,33-35,38H,5,14-15,22-27H2,1-4H3,(H2,47,56)(H,48,59)(H,49,58)(H,50,57)(H,51,53)(H,61,62)/t30-,33?,34+,35+,38+/m1/s1.

What are the key properties of 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid?

2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid has a molecular weight of 884.98 g/mol, XLogP of 2.49, 22 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(2S,4R)-2-[[1-[[2-[[(1S)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-6-[(2-methylpropan-2-yl)oxy]-1,6-dioxohexan-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 58606295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).