(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide

C42H64N8O6 — CID 10395434

IUPAC(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C42H64N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38H,9-12,19-24H2,1-8H3,(H,45,51)(H,46,52)(H3,43,47,49)(H3,44,48,50)/t35-,36+,37+,38-
InChIKeyRFPXODBPOYUIKB-XGEXKBAQSA-N
MW777.02 g/mol
LogP4.37
Rot. Bonds22

About (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide

(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide (PubChem CID 10395434) has the molecular formula C42H64N8O6 and a molecular weight of 777.02 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide
PubChem CID10395434
Molecular FormulaC42H64N8O6
Molecular Weight777.02 g/mol
Exact Mass776.49
IUPAC Name(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide
SMILESCOc1ccc([C@@H]2[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C42H64N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38H,9-12,19-24H2,1-8H3,(H,45,51)(H,46,52)(H3,43,47,49)(H3,44,48,50)/t35-,36+,37+,38-
InChIKeyRFPXODBPOYUIKB-XGEXKBAQSA-N
XLogP4.37
TPSA195.94 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide?
The IUPAC name of (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide (CID 10395434) is (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide.
What is the SMILES notation for (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide?
The canonical SMILES for (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide is COc1ccc([C@@H]2[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H](C(=O)NCCCCN/C(N)=N/CC=C(C)C)[C@@H]2c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide?
The InChIKey is RFPXODBPOYUIKB-XGEXKBAQSA-N. The full InChI is InChI=1S/C42H64N8O6/c1-27(2)17-23-49-41(43)47-21-11-9-19-45-39(51)37-35(29-13-15-31(53-5)33(25-29)55-7)36(30-14-16-32(54-6)34(26-30)56-8)38(37)40(52)46-20-10-12-22-48-42(44)50-24-18-28(3)4/h13-18,25-26,35-38H,9-12,19-24H2,1-8H3,(H,45,51)(H,46,52)(H3,43,47,49)(H3,44,48,50)/t35-,36+,37+,38-.
What are the key properties of (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide?
(1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide has a molecular weight of 777.02 g/mol, XLogP of 4.37, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3,4-bis(3,4-dimethoxyphenyl)-1-N,2-N-bis[4-[[N'-(3-methylbut-2-enyl)carbamimidoyl]amino]butyl]cyclobutane-1,2-dicarboxamide is sourced from PubChem (CID 10395434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).