methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C23H36N4O7S3 — CID 154627460

About methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 154627460) has the molecular formula C23H36N4O7S3 and a molecular weight of 576.76 g/mol. Its IUPAC name is methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 154627460
• Molecular Formula: C23H36N4O7S3
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.17
• IUPAC Name: methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)C(CSCc1cc(SC)c(SCCCC(=O)NCCN)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H36N4O7S3/c1-23(2,3)34-22(30)26-16(21(29)33-4)14-36-13-15-11-18(35-5)19(12-17(15)27(31)32)37-10-6-7-20(28)25-9-8-24/h11-12,16H,6-10,13-14,24H2,1-5H3,(H,25,28)(H,26,30)
• InChIKey: OZLDDRQBZREYTI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 162.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 154627460) is methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(CSCc1cc(SC)c(SCCCC(=O)NCCN)cc1[N+](=O)[O-])NC(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is OZLDDRQBZREYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O7S3/c1-23(2,3)34-22(30)26-16(21(29)33-4)14-36-13-15-11-18(35-5)19(12-17(15)27(31)32)37-10-6-7-20(28)25-9-8-24/h11-12,16H,6-10,13-14,24H2,1-5H3,(H,25,28)(H,26,30).

What are the key properties of methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 576.76 g/mol, XLogP of 3.56, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[4-[4-(2-aminoethylamino)-4-oxobutyl]sulfanyl-5-methylsulfanyl-2-nitrophenyl]methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 154627460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).