tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate

C69H83N5O12 — CID 176842505

About tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate

tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate (PubChem CID 176842505) has the molecular formula C69H83N5O12 and a molecular weight of 1174.45 g/mol. Its IUPAC name is tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
• PubChem CID: 176842505
• Molecular Formula: C69H83N5O12
• Molecular Weight: 1174.45 g/mol
• Exact Mass: 1173.60
• IUPAC Name: tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate
• SMILES: COc1ccc(CCC(=O)N(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCCN(CCCN(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)CCc2ccc(OC)c(OC)c2)C(=O)OC(C)(C)C)cc1OC
• InChI: InChI=1S/C69H83N5O12/c1-69(2,3)86-68(79)74(42-18-40-72(64(75)34-30-48-28-32-60(80-4)62(44-48)82-6)38-16-36-70-66(77)84-46-58-54-24-12-8-20-50(54)51-21-9-13-25-55(51)58)43-19-41-73(65(76)35-31-49-29-33-61(81-5)63(45-49)83-7)39-17-37-71-67(78)85-47-59-56-26-14-10-22-52(56)53-23-11-15-27-57(53)59/h8-15,20-29,32-33,44-45,58-59H,16-19,30-31,34-43,46-47H2,1-7H3,(H,70,77)(H,71,78)
• InChIKey: PHPWBHICRNDFGO-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 183.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1174.45
LogP ≤ 5	11.82
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-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The IUPAC name of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate (CID 176842505) is tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate.

What is the SMILES notation for tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The canonical SMILES for tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate is COc1ccc(CCC(=O)N(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)CCCN(CCCN(CCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)CCc2ccc(OC)c(OC)c2)C(=O)OC(C)(C)C)cc1OC.

What is the InChIKey of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

The InChIKey is PHPWBHICRNDFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H83N5O12/c1-69(2,3)86-68(79)74(42-18-40-72(64(75)34-30-48-28-32-60(80-4)62(44-48)82-6)38-16-36-70-66(77)84-46-58-54-24-12-8-20-50(54)51-21-9-13-25-55(51)58)43-19-41-73(65(76)35-31-49-29-33-61(81-5)63(45-49)83-7)39-17-37-71-67(78)85-47-59-56-26-14-10-22-52(56)53-23-11-15-27-57(53)59/h8-15,20-29,32-33,44-45,58-59H,16-19,30-31,34-43,46-47H2,1-7H3,(H,70,77)(H,71,78).

What are the key properties of tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate?

tert-butyl N,N-bis[3-[3-(3,4-dimethoxyphenyl)propanoyl-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate has a molecular weight of 1174.45 g/mol, XLogP of 11.82, 30 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-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]amino]propyl]carbamate is sourced from PubChem (CID 176842505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).