12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid

C45H77N3O16S — CID 160756132

About 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid

12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid (PubChem CID 160756132) has the molecular formula C45H77N3O16S and a molecular weight of 948.18 g/mol. Its IUPAC name is 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid
• PubChem CID: 160756132
• Molecular Formula: C45H77N3O16S
• Molecular Weight: 948.18 g/mol
• Exact Mass: 947.50
• IUPAC Name: 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid
• SMILES: CC[C@@H](CSCC(=O)NCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(C)=O
• InChI: InChI=1S/C45H77N3O16S/c1-3-35(40(53)28-36(29-49)34(2)50)32-65-33-43(56)46-20-12-14-38(52)30-63-26-25-62-23-21-47-42(55)31-64-27-24-61-22-13-15-37(51)18-19-39(45(59)60)48-41(54)16-10-8-6-4-5-7-9-11-17-44(57)58/h35-36,39,49H,3-33H2,1-2H3,(H,46,56)(H,47,55)(H,48,54)(H,57,58)(H,59,60)/t35-,36-,39-/m0/s1
• InChIKey: JVNDHMDLEYLGDT-YFTHYISFSA-N
• XLogP: 3.24
• TPSA: 287.33 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.18
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid (CID 160756132) is 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid is CC[C@@H](CSCC(=O)NCCCC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)C[C@@H](CO)C(C)=O.

What is the InChIKey of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid?

The InChIKey is JVNDHMDLEYLGDT-YFTHYISFSA-N. The full InChI is InChI=1S/C45H77N3O16S/c1-3-35(40(53)28-36(29-49)34(2)50)32-65-33-43(56)46-20-12-14-38(52)30-63-26-25-62-23-21-47-42(55)31-64-27-24-61-22-13-15-37(51)18-19-39(45(59)60)48-41(54)16-10-8-6-4-5-7-9-11-17-44(57)58/h35-36,39,49H,3-33H2,1-2H3,(H,46,56)(H,47,55)(H,48,54)(H,57,58)(H,59,60)/t35-,36-,39-/m0/s1.

What are the key properties of 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid?

12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid has a molecular weight of 948.18 g/mol, XLogP of 3.24, 47 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[5-[[2-[(2R,5S)-2-ethyl-5-(hydroxymethyl)-3,6-dioxoheptyl]sulfanylacetyl]amino]-2-oxopentoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 160756132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).