2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

C35H57N3O6S2 — CID 144530162

About 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid

2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (PubChem CID 144530162) has the molecular formula C35H57N3O6S2 and a molecular weight of 679.99 g/mol. Its IUPAC name is 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• PubChem CID: 144530162
• Molecular Formula: C35H57N3O6S2
• Molecular Weight: 679.99 g/mol
• Exact Mass: 679.37
• IUPAC Name: 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid
• SMILES: CCCCCC(CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12)OC(=O)NC(C)(C)C(=O)NCCNCC(C)(C)CSS
• InChI: InChI=1S/C35H57N3O6S2/c1-6-7-8-11-27(44-33(42)38-35(4,5)32(41)37-18-17-36-22-34(2,3)23-46-45)16-15-24-13-14-26-20-29-25(19-28(24)26)10-9-12-30(29)43-21-31(39)40/h9-10,12,24,26-28,36,45H,6-8,11,13-23H2,1-5H3,(H,37,41)(H,38,42)(H,39,40)
• InChIKey: WHBXOMCLNWEFOC-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 125.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.99
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The IUPAC name of 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid (CID 144530162) is 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid.

What is the SMILES notation for 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The canonical SMILES for 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is CCCCCC(CCC1CCC2Cc3c(cccc3OCC(=O)O)CC12)OC(=O)NC(C)(C)C(=O)NCCNCC(C)(C)CSS.

What is the InChIKey of 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

The InChIKey is WHBXOMCLNWEFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H57N3O6S2/c1-6-7-8-11-27(44-33(42)38-35(4,5)32(41)37-18-17-36-22-34(2,3)23-46-45)16-15-24-13-14-26-20-29-25(19-28(24)26)10-9-12-30(29)43-21-31(39)40/h9-10,12,24,26-28,36,45H,6-8,11,13-23H2,1-5H3,(H,37,41)(H,38,42)(H,39,40).

What are the key properties of 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid?

2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid has a molecular weight of 679.99 g/mol, XLogP of 6.43, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[3-[[1-[2-[[3-(disulfanyl)-2,2-dimethylpropyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]carbamoyloxy]octyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]acetic acid is sourced from PubChem (CID 144530162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).