ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate

C32H57N5O5S — CID 172574676

About ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate

ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate (PubChem CID 172574676) has the molecular formula C32H57N5O5S and a molecular weight of 623.91 g/mol. Its IUPAC name is ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate
• PubChem CID: 172574676
• Molecular Formula: C32H57N5O5S
• Molecular Weight: 623.91 g/mol
• Exact Mass: 623.41
• IUPAC Name: ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate
• SMILES: CC.CC.CCNCCCCC(NC(=O)C(CCSC)NC(=O)CNC=O)C(=O)OC(C)C.Cc1c[nH]c2ccccc12
• InChI: InChI=1S/C19H36N4O5S.C9H9N.2C2H6/c1-5-20-10-7-6-8-16(19(27)28-14(2)3)23-18(26)15(9-11-29-4)22-17(25)12-21-13-24;1-7-6-10-9-5-3-2-4-8(7)9;2*1-2/h13-16,20H,5-12H2,1-4H3,(H,21,24)(H,22,25)(H,23,26);2-6,10H,1H3;2*1-2H3
• InChIKey: WDNZQMWTUWOWKK-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 141.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.91
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate?

The IUPAC name of ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate (CID 172574676) is ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate.

What is the SMILES notation for ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate?

The canonical SMILES for ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate is CC.CC.CCNCCCCC(NC(=O)C(CCSC)NC(=O)CNC=O)C(=O)OC(C)C.Cc1c[nH]c2ccccc12.

What is the InChIKey of ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate?

The InChIKey is WDNZQMWTUWOWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36N4O5S.C9H9N.2C2H6/c1-5-20-10-7-6-8-16(19(27)28-14(2)3)23-18(26)15(9-11-29-4)22-17(25)12-21-13-24;1-7-6-10-9-5-3-2-4-8(7)9;2*1-2/h13-16,20H,5-12H2,1-4H3,(H,21,24)(H,22,25)(H,23,26);2-6,10H,1H3;2*1-2H3.

What are the key properties of ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate?

ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate has a molecular weight of 623.91 g/mol, XLogP of 4.72, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;3-methyl-1H-indole;propan-2-yl 6-(ethylamino)-2-[[2-[(2-formamidoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoate is sourced from PubChem (CID 172574676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).