12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid

C36H64N6O15S — CID 130368723

About 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid

12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid (PubChem CID 130368723) has the molecular formula C36H64N6O15S and a molecular weight of 853.00 g/mol. Its IUPAC name is 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid.

Molecular Properties

• Compound Name: 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
• PubChem CID: 130368723
• Molecular Formula: C36H64N6O15S
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.42
• IUPAC Name: 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
• SMILES: N[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C36H64N6O15S/c37-27(35(50)51)25-58-26-33(47)39-14-13-38-31(45)23-56-21-20-55-18-16-41-32(46)24-57-22-19-54-17-15-40-29(43)12-11-28(36(52)53)42-30(44)9-7-5-3-1-2-4-6-8-10-34(48)49/h27-28H,1-26,37H2,(H,38,45)(H,39,47)(H,40,43)(H,41,46)(H,42,44)(H,48,49)(H,50,51)(H,52,53)/t27-,28-/m0/s1
• InChIKey: SCPGGDPDURMGSR-NSOVKSMOSA-N
• XLogP: -1.00
• TPSA: 320.34 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 14
• Rotatable Bonds: 40
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.00
LogP ≤ 5	-1.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The IUPAC name of 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid (CID 130368723) is 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid.

What is the SMILES notation for 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The canonical SMILES for 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid is N[C@@H](CSCC(=O)NCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCC(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

The InChIKey is SCPGGDPDURMGSR-NSOVKSMOSA-N. The full InChI is InChI=1S/C36H64N6O15S/c37-27(35(50)51)25-58-26-33(47)39-14-13-38-31(45)23-56-21-20-55-18-16-41-32(46)24-57-22-19-54-17-15-40-29(43)12-11-28(36(52)53)42-30(44)9-7-5-3-1-2-4-6-8-10-34(48)49/h27-28H,1-26,37H2,(H,38,45)(H,39,47)(H,40,43)(H,41,46)(H,42,44)(H,48,49)(H,50,51)(H,52,53)/t27-,28-/m0/s1.

What are the key properties of 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid?

12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid has a molecular weight of 853.00 g/mol, XLogP of -1.00, 40 rotatable bonds, 9 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[[(1S)-4-[2-[2-[2-[2-[2-[2-[2-[[2-[(2R)-2-amino-2-carboxyethyl]sulfanylacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 130368723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).