1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide

C46H52N6O4 — CID 162662576

IUPAC1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide
SMILESNCCCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H52N6O4/c47-29-9-7-15-41(45(55)49-31-33-17-21-37(22-18-33)35-11-3-1-4-12-35)51-43(53)39-25-27-40(28-26-39)44(54)52-42(16-8-10-30-48)46(56)50-32-34-19-23-38(24-20-34)36-13-5-2-6-14-36/h1-6,11-14,17-28,41-42H,7-10,15-16,29-32,47-48H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t41-,42-/m0/s1
InChIKeyXKNXDPYADPYHIU-COCZKOEFSA-N
MW752.96 g/mol
LogP6.11
Rot. Bonds20

About 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide (PubChem CID 162662576) has the molecular formula C46H52N6O4 and a molecular weight of 752.96 g/mol. Its IUPAC name is 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide
PubChem CID162662576
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC Name1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide
SMILESNCCCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H52N6O4/c47-29-9-7-15-41(45(55)49-31-33-17-21-37(22-18-33)35-11-3-1-4-12-35)51-43(53)39-25-27-40(28-26-39)44(54)52-42(16-8-10-30-48)46(56)50-32-34-19-23-38(24-20-34)36-13-5-2-6-14-36/h1-6,11-14,17-28,41-42H,7-10,15-16,29-32,47-48H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t41-,42-/m0/s1
InChIKeyXKNXDPYADPYHIU-COCZKOEFSA-N
XLogP6.11
TPSA168.44 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 56.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide (CID 162662576) is 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide is NCCCC[C@H](NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)NCc2ccc(-c3ccccc3)cc2)cc1)C(=O)NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide?
The InChIKey is XKNXDPYADPYHIU-COCZKOEFSA-N. The full InChI is InChI=1S/C46H52N6O4/c47-29-9-7-15-41(45(55)49-31-33-17-21-37(22-18-33)35-11-3-1-4-12-35)51-43(53)39-25-27-40(28-26-39)44(54)52-42(16-8-10-30-48)46(56)50-32-34-19-23-38(24-20-34)36-13-5-2-6-14-36/h1-6,11-14,17-28,41-42H,7-10,15-16,29-32,47-48H2,(H,49,55)(H,50,56)(H,51,53)(H,52,54)/t41-,42-/m0/s1.
What are the key properties of 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide has a molecular weight of 752.96 g/mol, XLogP of 6.11, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(2S)-6-amino-1-oxo-1-[(4-phenylphenyl)methylamino]hexan-2-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 162662576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).