4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid

C45H52N6O12 — CID 130217015

About 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid

4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid (PubChem CID 130217015) has the molecular formula C45H52N6O12 and a molecular weight of 868.94 g/mol. Its IUPAC name is 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid.

Molecular Properties

• Compound Name: 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
• PubChem CID: 130217015
• Molecular Formula: C45H52N6O12
• Molecular Weight: 868.94 g/mol
• Exact Mass: 868.36
• IUPAC Name: 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
• SMILES: C=C(CCC(=O)O)NCCCCC(NC(C)=O)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O)ccc1C21OC(=O)c2ccccc21
• InChI: InChI=1S/C45H52N6O12/c1-26(14-20-40(55)56)46-22-8-6-12-35(48-27(2)52)42(59)50-29-15-17-33-37(24-29)62-38-25-30(16-18-34(38)45(33)32-11-5-4-10-31(32)44(61)63-45)51-43(60)36(49-28(3)53)13-7-9-23-47-39(54)19-21-41(57)58/h4-5,10-11,15-18,24-25,35-36,46H,1,6-9,12-14,19-23H2,2-3H3,(H,47,54)(H,48,52)(H,49,53)(H,50,59)(H,51,60)(H,55,56)(H,57,58)
• InChIKey: WTXCZYGSKOHFHR-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 267.66 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.94
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?

The IUPAC name of 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid (CID 130217015) is 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid.

What is the SMILES notation for 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?

The canonical SMILES for 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid is C=C(CCC(=O)O)NCCCCC(NC(C)=O)C(=O)Nc1ccc2c(c1)Oc1cc(NC(=O)C(CCCCNC(=O)CCC(=O)O)NC(C)=O)ccc1C21OC(=O)c2ccccc21.

What is the InChIKey of 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?

The InChIKey is WTXCZYGSKOHFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52N6O12/c1-26(14-20-40(55)56)46-22-8-6-12-35(48-27(2)52)42(59)50-29-15-17-33-37(24-29)62-38-25-30(16-18-34(38)45(33)32-11-5-4-10-31(32)44(61)63-45)51-43(60)36(49-28(3)53)13-7-9-23-47-39(54)19-21-41(57)58/h4-5,10-11,15-18,24-25,35-36,46H,1,6-9,12-14,19-23H2,2-3H3,(H,47,54)(H,48,52)(H,49,53)(H,50,59)(H,51,60)(H,55,56)(H,57,58).

What are the key properties of 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid?

4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid has a molecular weight of 868.94 g/mol, XLogP of 4.43, 23 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid is sourced from PubChem (CID 130217015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).