1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid

C56H56N4O12 — CID 56946492

IUPAC1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2(C(=O)O)C(c3ccc(OCc4ccccc4)cc3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C56H56N4O12/c1-53(2,3)71-51(67)57-41-25-17-39(18-26-41)47(61)59-55(49(63)64)45(37-21-29-43(30-22-37)69-33-35-13-9-7-10-14-35)56(50(65)66,46(55)38-23-31-44(32-24-38)70-34-36-15-11-8-12-16-36)60-48(62)40-19-27-42(28-20-40)58-52(68)72-54(4,5)6/h7-32,45-46H,33-34H2,1-6H3,(H,57,67)(H,58,68)(H,59,61)(H,60,62)(H,63,64)(H,65,66)
InChIKeyTVTNRUKWLXSNGW-UHFFFAOYSA-N
MW977.08 g/mol
LogP9.93
Rot. Bonds16

About 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid

1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid (PubChem CID 56946492) has the molecular formula C56H56N4O12 and a molecular weight of 977.08 g/mol. Its IUPAC name is 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid
PubChem CID56946492
Molecular FormulaC56H56N4O12
Molecular Weight977.08 g/mol
Exact Mass976.39
IUPAC Name1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(=O)NC2(C(=O)O)C(c3ccc(OCc4ccccc4)cc3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C56H56N4O12/c1-53(2,3)71-51(67)57-41-25-17-39(18-26-41)47(61)59-55(49(63)64)45(37-21-29-43(30-22-37)69-33-35-13-9-7-10-14-35)56(50(65)66,46(55)38-23-31-44(32-24-38)70-34-36-15-11-8-12-16-36)60-48(62)40-19-27-42(28-20-40)58-52(68)72-54(4,5)6/h7-32,45-46H,33-34H2,1-6H3,(H,57,67)(H,58,68)(H,59,61)(H,60,62)(H,63,64)(H,65,66)
InChIKeyTVTNRUKWLXSNGW-UHFFFAOYSA-N
XLogP9.93
TPSA227.92 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500977.08
LogP ≤ 59.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The IUPAC name of 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid (CID 56946492) is 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid.
What is the SMILES notation for 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The canonical SMILES for 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(=O)NC2(C(=O)O)C(c3ccc(OCc4ccccc4)cc3)C(NC(=O)c3ccc(NC(=O)OC(C)(C)C)cc3)(C(=O)O)C2c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
The InChIKey is TVTNRUKWLXSNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H56N4O12/c1-53(2,3)71-51(67)57-41-25-17-39(18-26-41)47(61)59-55(49(63)64)45(37-21-29-43(30-22-37)69-33-35-13-9-7-10-14-35)56(50(65)66,46(55)38-23-31-44(32-24-38)70-34-36-15-11-8-12-16-36)60-48(62)40-19-27-42(28-20-40)58-52(68)72-54(4,5)6/h7-32,45-46H,33-34H2,1-6H3,(H,57,67)(H,58,68)(H,59,61)(H,60,62)(H,63,64)(H,65,66).
What are the key properties of 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid?
1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid has a molecular weight of 977.08 g/mol, XLogP of 9.93, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]-2,4-bis(4-phenylmethoxyphenyl)cyclobutane-1,3-dicarboxylic acid is sourced from PubChem (CID 56946492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).