tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate

C45H71N5O12 — CID 176842506

About tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate

tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate (PubChem CID 176842506) has the molecular formula C45H71N5O12 and a molecular weight of 874.09 g/mol. Its IUPAC name is tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate
• PubChem CID: 176842506
• Molecular Formula: C45H71N5O12
• Molecular Weight: 874.09 g/mol
• Exact Mass: 873.51
• IUPAC Name: tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate
• SMILES: CCOC(=O)NCCCN(CCCN(CCCN(CCCNC(=O)OCC)C(=O)CCc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C)C(=O)CCc1ccc(OC)c(OC)c1
• InChI: InChI=1S/C45H71N5O12/c1-10-60-42(53)46-24-12-26-48(40(51)22-18-34-16-20-36(56-6)38(32-34)58-8)28-14-30-50(44(55)62-45(3,4)5)31-15-29-49(27-13-25-47-43(54)61-11-2)41(52)23-19-35-17-21-37(57-7)39(33-35)59-9/h16-17,20-21,32-33H,10-15,18-19,22-31H2,1-9H3,(H,46,53)(H,47,54)
• InChIKey: LUOVRWCTHKITCV-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 183.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	874.09
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate (CID 176842506) is tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate is CCOC(=O)NCCCN(CCCN(CCCN(CCCNC(=O)OCC)C(=O)CCc1ccc(OC)c(OC)c1)C(=O)OC(C)(C)C)C(=O)CCc1ccc(OC)c(OC)c1.

What is the InChIKey of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate?

The InChIKey is LUOVRWCTHKITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H71N5O12/c1-10-60-42(53)46-24-12-26-48(40(51)22-18-34-16-20-36(56-6)38(32-34)58-8)28-14-30-50(44(55)62-45(3,4)5)31-15-29-49(27-13-25-47-43(54)61-11-2)41(52)23-19-35-17-21-37(57-7)39(33-35)59-9/h16-17,20-21,32-33H,10-15,18-19,22-31H2,1-9H3,(H,46,53)(H,47,54).

What are the key properties of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate?

tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate has a molecular weight of 874.09 g/mol, XLogP of 6.23, 28 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(ethoxycarbonylamino)propyl]amino]propyl]carbamate is sourced from PubChem (CID 176842506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).