2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid

C38H53N5O13S — CID 158155646

About 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid

2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid (PubChem CID 158155646) has the molecular formula C38H53N5O13S and a molecular weight of 819.93 g/mol. Its IUPAC name is 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
• PubChem CID: 158155646
• Molecular Formula: C38H53N5O13S
• Molecular Weight: 819.93 g/mol
• Exact Mass: 819.34
• IUPAC Name: 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
• SMILES: CC(C)[C@H](CC(=O)CN1C(=O)[C@@H](N2C(=O)C=CC2=O)C[C@H]1COCCS(=O)(=O)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C38H53N5O13S/c1-23(2)28(19-27(44)20-42-26(22-55-15-16-57(52,53)54)18-30(35(42)49)43-32(46)12-13-33(43)47)34(48)41-29(7-6-14-40-37(39)51)31(45)17-24-8-10-25(11-9-24)21-56-36(50)38(3,4)5/h8-13,23,26,28-30H,6-7,14-22H2,1-5H3,(H,41,48)(H3,39,40,51)(H,52,53,54)/t26-,28-,29-,30-/m0/s1
• InChIKey: ZSMSXYQMJGIWTQ-SYKYGTKKSA-N
• XLogP: 0.85
• TPSA: 265.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.93
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The IUPAC name of 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid (CID 158155646) is 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The canonical SMILES for 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid is CC(C)[C@H](CC(=O)CN1C(=O)[C@@H](N2C(=O)C=CC2=O)C[C@H]1COCCS(=O)(=O)O)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Cc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The InChIKey is ZSMSXYQMJGIWTQ-SYKYGTKKSA-N. The full InChI is InChI=1S/C38H53N5O13S/c1-23(2)28(19-27(44)20-42-26(22-55-15-16-57(52,53)54)18-30(35(42)49)43-32(46)12-13-33(43)47)34(48)41-29(7-6-14-40-37(39)51)31(45)17-24-8-10-25(11-9-24)21-56-36(50)38(3,4)5/h8-13,23,26,28-30H,6-7,14-22H2,1-5H3,(H,41,48)(H3,39,40,51)(H,52,53,54)/t26-,28-,29-,30-/m0/s1.

What are the key properties of 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid has a molecular weight of 819.93 g/mol, XLogP of 0.85, 22 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4S)-1-[(4S)-4-[[(3S)-6-(carbamoylamino)-1-[4-(2,2-dimethylpropanoyloxymethyl)phenyl]-2-oxohexan-3-yl]carbamoyl]-5-methyl-2-oxohexyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 158155646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).