14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

C45H78N4O16S — CID 159546001

About 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (PubChem CID 159546001) has the molecular formula C45H78N4O16S and a molecular weight of 963.20 g/mol. Its IUPAC name is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

Molecular Properties

• Compound Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• PubChem CID: 159546001
• Molecular Formula: C45H78N4O16S
• Molecular Weight: 963.20 g/mol
• Exact Mass: 962.51
• IUPAC Name: 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
• SMILES: CC(=O)[C@H](CO)CC(=O)[C@@H](C)CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C45H78N4O16S/c1-34(39(53)28-36(29-50)35(2)51)32-66-33-43(57)47-20-19-46-41(55)30-65-27-25-63-23-21-48-42(56)31-64-26-24-62-22-13-14-37(52)17-18-38(45(60)61)49-40(54)15-11-9-7-5-3-4-6-8-10-12-16-44(58)59/h34,36,38,50H,3-33H2,1-2H3,(H,46,55)(H,47,57)(H,48,56)(H,49,54)(H,58,59)(H,60,61)/t34-,36-,38-/m0/s1
• InChIKey: NCAUZLZUUFCZBN-CELQPYBTSA-N
• XLogP: 2.39
• TPSA: 299.36 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 47
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.20
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	7
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 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The IUPAC name of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid (CID 159546001) is 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid.

What is the SMILES notation for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The canonical SMILES for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is CC(=O)[C@H](CO)CC(=O)[C@@H](C)CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCCC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

The InChIKey is NCAUZLZUUFCZBN-CELQPYBTSA-N. The full InChI is InChI=1S/C45H78N4O16S/c1-34(39(53)28-36(29-50)35(2)51)32-66-33-43(57)47-20-19-46-41(55)30-65-27-25-63-23-21-48-42(56)31-64-26-24-62-22-13-14-37(52)17-18-38(45(60)61)49-40(54)15-11-9-7-5-3-4-6-8-10-12-16-44(58)59/h34,36,38,50H,3-33H2,1-2H3,(H,46,55)(H,47,57)(H,48,56)(H,49,54)(H,58,59)(H,60,61)/t34-,36-,38-/m0/s1.

What are the key properties of 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid?

14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid has a molecular weight of 963.20 g/mol, XLogP of 2.39, 47 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[2-[[2-[(2R,5S)-5-(hydroxymethyl)-2-methyl-3,6-dioxoheptyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid is sourced from PubChem (CID 159546001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).