[4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid

C28H40N8O12S — CID 167296223

About [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid

[4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid (PubChem CID 167296223) has the molecular formula C28H40N8O12S and a molecular weight of 712.74 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid
• PubChem CID: 167296223
• Molecular Formula: C28H40N8O12S
• Molecular Weight: 712.74 g/mol
• Exact Mass: 712.25
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid
• SMILES: COc1cc(NC(=O)O)ccc1NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O
• InChI: InChI=1S/C28H40N8O12S/c1-45-20-15-17(33-28(43)44)4-5-18(20)35-25(41)19(3-2-9-30-26(29)42)34-21(37)16-32-27(49)31-10-12-47-14-13-46-11-8-24(40)48-36-22(38)6-7-23(36)39/h4-5,15,19,33H,2-3,6-14,16H2,1H3,(H,34,37)(H,35,41)(H,43,44)(H3,29,30,42)(H2,31,32,49)
• InChIKey: YFSJTHHQYHXDBQ-UHFFFAOYSA-N
• XLogP: -0.85
• TPSA: 278.08 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	-0.85
H-Bond Donors ≤ 5	8
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': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid (CID 167296223) is [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid is COc1cc(NC(=O)O)ccc1NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=S)NCCOCCOCCC(=O)ON1C(=O)CCC1=O.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid?

The InChIKey is YFSJTHHQYHXDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O12S/c1-45-20-15-17(33-28(43)44)4-5-18(20)35-25(41)19(3-2-9-30-26(29)42)34-21(37)16-32-27(49)31-10-12-47-14-13-46-11-8-24(40)48-36-22(38)6-7-23(36)39/h4-5,15,19,33H,2-3,6-14,16H2,1H3,(H,34,37)(H,35,41)(H,43,44)(H3,29,30,42)(H2,31,32,49).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid?

[4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid has a molecular weight of 712.74 g/mol, XLogP of -0.85, 21 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethylcarbamothioylamino]acetyl]amino]pentanoyl]amino]-3-methoxyphenyl]carbamic acid is sourced from PubChem (CID 167296223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).