methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate

C32H38N4O6 — CID 171108447

IUPACmethyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccn(CC(=O)CC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C32H38N4O6/c1-42-29(38)9-3-2-7-27(34-30(39)22-6-4-10-33-18-22)31(40)35-28-8-5-11-36(32(28)41)19-25(37)17-26-23-13-20-12-21(15-23)16-24(26)14-20/h3-6,8-11,18,20-21,23-24,26-27H,2,7,12-17,19H2,1H3,(H,34,39)(H,35,40)/b9-3+/t20?,21?,23?,24?,26?,27-/m0/s1
InChIKeyNCADENLDVZTFQP-AYMBYUTBSA-N
MW574.68 g/mol
LogP3.52
Rot. Bonds12

About methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate

methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate (PubChem CID 171108447) has the molecular formula C32H38N4O6 and a molecular weight of 574.68 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate
PubChem CID171108447
Molecular FormulaC32H38N4O6
Molecular Weight574.68 g/mol
Exact Mass574.28
IUPAC Namemethyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccn(CC(=O)CC2C3CC4CC(C3)CC2C4)c1=O
InChIInChI=1S/C32H38N4O6/c1-42-29(38)9-3-2-7-27(34-30(39)22-6-4-10-33-18-22)31(40)35-28-8-5-11-36(32(28)41)19-25(37)17-26-23-13-20-12-21(15-23)16-24(26)14-20/h3-6,8-11,18,20-21,23-24,26-27H,2,7,12-17,19H2,1H3,(H,34,39)(H,35,40)/b9-3+/t20?,21?,23?,24?,26?,27-/m0/s1
InChIKeyNCADENLDVZTFQP-AYMBYUTBSA-N
XLogP3.52
TPSA136.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.68
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate (CID 171108447) is methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1cccnc1)C(=O)Nc1cccn(CC(=O)CC2C3CC4CC(C3)CC2C4)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate?
The InChIKey is NCADENLDVZTFQP-AYMBYUTBSA-N. The full InChI is InChI=1S/C32H38N4O6/c1-42-29(38)9-3-2-7-27(34-30(39)22-6-4-10-33-18-22)31(40)35-28-8-5-11-36(32(28)41)19-25(37)17-26-23-13-20-12-21(15-23)16-24(26)14-20/h3-6,8-11,18,20-21,23-24,26-27H,2,7,12-17,19H2,1H3,(H,34,39)(H,35,40)/b9-3+/t20?,21?,23?,24?,26?,27-/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate?
methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate has a molecular weight of 574.68 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[3-(2-adamantyl)-2-oxopropyl]-2-oxo-3-pyridinyl]amino]-7-oxo-6-(pyridine-3-carbonylamino)hept-2-enoate is sourced from PubChem (CID 171108447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).