tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate

C30H43N5O5 — CID 167485737

About tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate

tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate (PubChem CID 167485737) has the molecular formula C30H43N5O5 and a molecular weight of 553.70 g/mol. Its IUPAC name is tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
• PubChem CID: 167485737
• Molecular Formula: C30H43N5O5
• Molecular Weight: 553.70 g/mol
• Exact Mass: 553.33
• IUPAC Name: tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate
• SMILES: CC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(CCN)cc1
• InChI: InChI=1S/C30H43N5O5/c1-21(36)33-26(20-23-10-6-5-7-11-23)28(38)35-25(12-8-9-19-32-29(39)40-30(2,3)4)27(37)34-24-15-13-22(14-16-24)17-18-31/h5-7,10-11,13-16,25-26H,8-9,12,17-20,31H2,1-4H3,(H,32,39)(H,33,36)(H,34,37)(H,35,38)
• InChIKey: CQPCTQRIAMGTKQ-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 151.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.70
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate?

The IUPAC name of tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate (CID 167485737) is tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate?

The canonical SMILES for tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate is CC(=O)NC(Cc1ccccc1)C(=O)NC(CCCCNC(=O)OC(C)(C)C)C(=O)Nc1ccc(CCN)cc1.

What is the InChIKey of tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate?

The InChIKey is CQPCTQRIAMGTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N5O5/c1-21(36)33-26(20-23-10-6-5-7-11-23)28(38)35-25(12-8-9-19-32-29(39)40-30(2,3)4)27(37)34-24-15-13-22(14-16-24)17-18-31/h5-7,10-11,13-16,25-26H,8-9,12,17-20,31H2,1-4H3,(H,32,39)(H,33,36)(H,34,37)(H,35,38).

What are the key properties of tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate?

tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate has a molecular weight of 553.70 g/mol, XLogP of 3.05, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(2-acetamido-3-phenylpropanoyl)amino]-6-[4-(2-aminoethyl)anilino]-6-oxohexyl]carbamate is sourced from PubChem (CID 167485737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).