methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

C35H40N4O7 — CID 167290300

IUPACmethyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C35H40N4O7/c1-21-25-8-3-5-11-28(25)46-31(21)33(43)36-26(9-4-6-12-30(41)45-2)32(42)37-27-10-7-13-39(34(27)44)20-29(40)38-35-17-22-14-23(18-35)16-24(15-22)19-35/h3,5-8,10-13,22-24,26H,4,9,14-20H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t22?,23?,24?,26-,35?/m0/s1
InChIKeyAGWHKWJUASGKQF-AYDWYKDJSA-N
MW628.73 g/mol
LogP4.23
Rot. Bonds11

About methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate

methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 167290300) has the molecular formula C35H40N4O7 and a molecular weight of 628.73 g/mol. Its IUPAC name is methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID167290300
Molecular FormulaC35H40N4O7
Molecular Weight628.73 g/mol
Exact Mass628.29
IUPAC Namemethyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O
InChIInChI=1S/C35H40N4O7/c1-21-25-8-3-5-11-28(25)46-31(21)33(43)36-26(9-4-6-12-30(41)45-2)32(42)37-27-10-7-13-39(34(27)44)20-29(40)38-35-17-22-14-23(18-35)16-24(15-22)19-35/h3,5-8,10-13,22-24,26H,4,9,14-20H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t22?,23?,24?,26-,35?/m0/s1
InChIKeyAGWHKWJUASGKQF-AYDWYKDJSA-N
XLogP4.23
TPSA148.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.73
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate (CID 167290300) is methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is COC(=O)/C=C/CC[C@H](NC(=O)c1oc2ccccc2c1C)C(=O)Nc1cccn(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1=O.
What is the InChIKey of methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is AGWHKWJUASGKQF-AYDWYKDJSA-N. The full InChI is InChI=1S/C35H40N4O7/c1-21-25-8-3-5-11-28(25)46-31(21)33(43)36-26(9-4-6-12-30(41)45-2)32(42)37-27-10-7-13-39(34(27)44)20-29(40)38-35-17-22-14-23(18-35)16-24(15-22)19-35/h3,5-8,10-13,22-24,26H,4,9,14-20H2,1-2H3,(H,36,43)(H,37,42)(H,38,40)/b12-6+/t22?,23?,24?,26-,35?/m0/s1.
What are the key properties of methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate?
methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 628.73 g/mol, XLogP of 4.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,6S)-7-[[1-[2-(1-adamantylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methyl-1-benzofuran-2-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 167290300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).