2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid

C35H51N7O13S — CID 142573312

About 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid

2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid (PubChem CID 142573312) has the molecular formula C35H51N7O13S and a molecular weight of 809.90 g/mol. Its IUPAC name is 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid
• PubChem CID: 142573312
• Molecular Formula: C35H51N7O13S
• Molecular Weight: 809.90 g/mol
• Exact Mass: 809.33
• IUPAC Name: 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C35H51N7O13S/c1-22(2)31(40-27(43)13-15-41(16-17-54-18-19-56(51,52)53)30(46)20-42-28(44)11-12-29(42)45)33(48)39-26(6-5-14-37-35(36)50)32(47)38-25-9-7-24(8-10-25)21-55-34(49)23(3)4/h7-12,22-23,26,31H,5-6,13-21H2,1-4H3,(H,38,47)(H,39,48)(H,40,43)(H3,36,37,50)(H,51,52,53)/t26-,31-/m0/s1
• InChIKey: AYPCRGHTHQUNQT-HVNZXBJASA-N
• XLogP: -0.55
• TPSA: 290.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	809.90
LogP ≤ 5	-0.55
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-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid?

The IUPAC name of 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid (CID 142573312) is 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid.

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

The canonical SMILES for 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid is CC(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCN(CCOCCS(=O)(=O)O)C(=O)CN2C(=O)C=CC2=O)C(C)C)cc1.

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

The InChIKey is AYPCRGHTHQUNQT-HVNZXBJASA-N. The full InChI is InChI=1S/C35H51N7O13S/c1-22(2)31(40-27(43)13-15-41(16-17-54-18-19-56(51,52)53)30(46)20-42-28(44)11-12-29(42)45)33(48)39-26(6-5-14-37-35(36)50)32(47)38-25-9-7-24(8-10-25)21-55-34(49)23(3)4/h7-12,22-23,26,31H,5-6,13-21H2,1-4H3,(H,38,47)(H,39,48)(H,40,43)(H3,36,37,50)(H,51,52,53)/t26-,31-/m0/s1.

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

2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid has a molecular weight of 809.90 g/mol, XLogP of -0.55, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[[(2S)-1-[[(2S)-5-(carbamoylamino)-1-[4-(2-methylpropanoyloxymethyl)anilino]-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethanesulfonic acid is sourced from PubChem (CID 142573312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).