2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid

C35H49N7O13S — CID 155044068

About 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid

2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid (PubChem CID 155044068) has the molecular formula C35H49N7O13S and a molecular weight of 807.88 g/mol. Its IUPAC name is 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
• PubChem CID: 155044068
• Molecular Formula: C35H49N7O13S
• Molecular Weight: 807.88 g/mol
• Exact Mass: 807.31
• IUPAC Name: 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@H](N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1
• InChI: InChI=1S/C35H49N7O13S/c1-20(2)30(40-27(43)17-41-24(19-54-14-15-56(51,52)53)16-26(33(41)48)42-28(44)11-12-29(42)45)32(47)39-25(6-5-13-37-35(36)50)31(46)38-23-9-7-22(8-10-23)18-55-34(49)21(3)4/h7-12,20-21,24-26,30H,5-6,13-19H2,1-4H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,50)(H,51,52,53)/t24-,25-,26+,30-/m0/s1
• InChIKey: IYGVTFAXEAHADK-MMGVRFDJSA-N
• XLogP: -0.80
• TPSA: 290.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	807.88
LogP ≤ 5	-0.80
H-Bond Donors ≤ 5	6
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,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The IUPAC name of 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid (CID 155044068) is 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid.

What is the SMILES notation for 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The canonical SMILES for 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CN2C(=O)[C@H](N3C(=O)C=CC3=O)C[C@H]2COCCS(=O)(=O)O)C(C)C)cc1.

What is the InChIKey of 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

The InChIKey is IYGVTFAXEAHADK-MMGVRFDJSA-N. The full InChI is InChI=1S/C35H49N7O13S/c1-20(2)30(40-27(43)17-41-24(19-54-14-15-56(51,52)53)16-26(33(41)48)42-28(44)11-12-29(42)45)32(47)39-25(6-5-13-37-35(36)50)31(46)38-23-9-7-22(8-10-23)18-55-34(49)21(3)4/h7-12,20-21,24-26,30H,5-6,13-19H2,1-4H3,(H,38,46)(H,39,47)(H,40,43)(H3,36,37,50)(H,51,52,53)/t24-,25-,26+,30-/m0/s1.

What are the key properties of 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid?

2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid has a molecular weight of 807.88 g/mol, XLogP of -0.80, 21 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S,4R)-1-[2-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-4-(2,5-dioxopyrrol-1-yl)-5-oxopyrrolidin-2-yl]methoxy]ethanesulfonic acid is sourced from PubChem (CID 155044068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).