1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide

C56H52N6O7 — CID 132507544

IUPAC1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide
SMILESCCCCCCOc1cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C56H52N6O7/c1-2-3-4-5-24-69-42-26-40(53(65)61-45(28-47(57)63)55(67)59-30-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)51(36)49(32)34)25-41(27-42)54(66)62-46(29-48(58)64)56(68)60-31-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)52(37)50(33)35/h6-23,25-27,45-46H,2-5,24,28-31H2,1H3,(H2,57,63)(H2,58,64)(H,59,67)(H,60,68)(H,61,65)(H,62,66)
InChIKeyVGVCVYIPQKHNAA-UHFFFAOYSA-N
MW921.07 g/mol
LogP8.02
Rot. Bonds20

About 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide

1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide (PubChem CID 132507544) has the molecular formula C56H52N6O7 and a molecular weight of 921.07 g/mol. Its IUPAC name is 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide
PubChem CID132507544
Molecular FormulaC56H52N6O7
Molecular Weight921.07 g/mol
Exact Mass920.39
IUPAC Name1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide
SMILESCCCCCCOc1cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C56H52N6O7/c1-2-3-4-5-24-69-42-26-40(53(65)61-45(28-47(57)63)55(67)59-30-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)51(36)49(32)34)25-41(27-42)54(66)62-46(29-48(58)64)56(68)60-31-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)52(37)50(33)35/h6-23,25-27,45-46H,2-5,24,28-31H2,1H3,(H2,57,63)(H2,58,64)(H,59,67)(H,60,68)(H,61,65)(H,62,66)
InChIKeyVGVCVYIPQKHNAA-UHFFFAOYSA-N
XLogP8.02
TPSA211.81 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500921.07
LogP ≤ 58.02
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide?
The IUPAC name of 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide (CID 132507544) is 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide is CCCCCCOc1cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)cc(C(=O)NC(CC(N)=O)C(=O)NCc2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide?
The InChIKey is VGVCVYIPQKHNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N6O7/c1-2-3-4-5-24-69-42-26-40(53(65)61-45(28-47(57)63)55(67)59-30-38-18-16-36-14-12-32-8-6-10-34-20-22-43(38)51(36)49(32)34)25-41(27-42)54(66)62-46(29-48(58)64)56(68)60-31-39-19-17-37-15-13-33-9-7-11-35-21-23-44(39)52(37)50(33)35/h6-23,25-27,45-46H,2-5,24,28-31H2,1H3,(H2,57,63)(H2,58,64)(H,59,67)(H,60,68)(H,61,65)(H,62,66).
What are the key properties of 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide?
1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide has a molecular weight of 921.07 g/mol, XLogP of 8.02, 20 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-amino-1,4-dioxo-1-(pyren-1-ylmethylamino)butan-2-yl]-5-hexoxybenzene-1,3-dicarboxamide is sourced from PubChem (CID 132507544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).