N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide

C33H46N6O6 — CID 170188454

IUPACN-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
SMILESCOC(O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1=O
InChIInChI=1S/C33H46N6O6/c1-30-15-31(2)17-32(3,16-30)20-33(18-30,19-31)37-25(40)14-39-12-8-10-23(29(39)44)36-27(42)22(9-6-7-11-26(41)45-5)35-28(43)24-13-34-21-38(24)4/h7-8,10-13,21-22,26,41H,6,9,14-20H2,1-5H3,(H,35,43)(H,36,42)(H,37,40)/b11-7+/t22-,26?,30?,31?,32?,33?/m0/s1
InChIKeyIXZPSQUXMIVXTN-PHUWKNDGSA-N
MW622.77 g/mol
LogP2.88
Rot. Bonds12

About N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide

N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide (PubChem CID 170188454) has the molecular formula C33H46N6O6 and a molecular weight of 622.77 g/mol. Its IUPAC name is N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
PubChem CID170188454
Molecular FormulaC33H46N6O6
Molecular Weight622.77 g/mol
Exact Mass622.35
IUPAC NameN-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide
SMILESCOC(O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1=O
InChIInChI=1S/C33H46N6O6/c1-30-15-31(2)17-32(3,16-30)20-33(18-30,19-31)37-25(40)14-39-12-8-10-23(29(39)44)36-27(42)22(9-6-7-11-26(41)45-5)35-28(43)24-13-34-21-38(24)4/h7-8,10-13,21-22,26,41H,6,9,14-20H2,1-5H3,(H,35,43)(H,36,42)(H,37,40)/b11-7+/t22-,26?,30?,31?,32?,33?/m0/s1
InChIKeyIXZPSQUXMIVXTN-PHUWKNDGSA-N
XLogP2.88
TPSA156.58 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500622.77
LogP ≤ 52.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide (CID 170188454) is N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide is COC(O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NC23CC4(C)CC(C)(CC(C)(C4)C2)C3)c1=O.
What is the InChIKey of N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide?
The InChIKey is IXZPSQUXMIVXTN-PHUWKNDGSA-N. The full InChI is InChI=1S/C33H46N6O6/c1-30-15-31(2)17-32(3,16-30)20-33(18-30,19-31)37-25(40)14-39-12-8-10-23(29(39)44)36-27(42)22(9-6-7-11-26(41)45-5)35-28(43)24-13-34-21-38(24)4/h7-8,10-13,21-22,26,41H,6,9,14-20H2,1-5H3,(H,35,43)(H,36,42)(H,37,40)/b11-7+/t22-,26?,30?,31?,32?,33?/m0/s1.
What are the key properties of N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide?
N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide has a molecular weight of 622.77 g/mol, XLogP of 2.88, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,2S)-7-hydroxy-7-methoxy-1-oxo-1-[[2-oxo-1-[2-oxo-2-[(3,5,7-trimethyl-1-adamantyl)amino]ethyl]-3-pyridinyl]amino]hept-5-en-2-yl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 170188454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).