4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid

C20H30IN7O10 — CID 126589473

About 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid

4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid (PubChem CID 126589473) has the molecular formula C20H30IN7O10 and a molecular weight of 655.40 g/mol. Its IUPAC name is 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid
• PubChem CID: 126589473
• Molecular Formula: C20H30IN7O10
• Molecular Weight: 655.40 g/mol
• Exact Mass: 655.11
• IUPAC Name: 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid
• SMILES: NC(O)CNC(=O)[C@H](I)NC(O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C20H30IN7O10/c21-18(20(38)24-7-11(22)29)27-14(32)9-23-13(31)8-25-19(37)10(6-17(35)36)26-12(30)2-1-5-28-15(33)3-4-16(28)34/h3-4,10-11,14,18,27,29,32H,1-2,5-9,22H2,(H,23,31)(H,24,38)(H,25,37)(H,26,30)(H,35,36)/t10?,11?,14?,18-/m1/s1
• InChIKey: VXFXCZKEQLTXIE-BRIBDAFQSA-N
• XLogP: -5.05
• TPSA: 269.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	655.40
LogP ≤ 5	-5.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid (CID 126589473) is 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid is NC(O)CNC(=O)[C@H](I)NC(O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid?

The InChIKey is VXFXCZKEQLTXIE-BRIBDAFQSA-N. The full InChI is InChI=1S/C20H30IN7O10/c21-18(20(38)24-7-11(22)29)27-14(32)9-23-13(31)8-25-19(37)10(6-17(35)36)26-12(30)2-1-5-28-15(33)3-4-16(28)34/h3-4,10-11,14,18,27,29,32H,1-2,5-9,22H2,(H,23,31)(H,24,38)(H,25,37)(H,26,30)(H,35,36)/t10?,11?,14?,18-/m1/s1.

What are the key properties of 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid?

4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid has a molecular weight of 655.40 g/mol, XLogP of -5.05, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[(1S)-2-[(2-amino-2-hydroxyethyl)amino]-1-iodo-2-oxoethyl]amino]-2-hydroxyethyl]amino]-2-oxoethyl]amino]-3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126589473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).