ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate

C22H32N4O6 — CID 154495868

IUPACethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)N(CC(=O)NCC(C)C)c1ccc[nH]c1=O
InChIInChI=1S/C22H32N4O6/c1-5-32-20(29)11-7-6-9-17(25-16(4)27)22(31)26(14-19(28)24-13-15(2)3)18-10-8-12-23-21(18)30/h7-8,10-12,15,17H,5-6,9,13-14H2,1-4H3,(H,23,30)(H,24,28)(H,25,27)/b11-7+/t17-/m0/s1
InChIKeyANZGJLHVKIKETA-ZBZNSMLMSA-N
MW448.52 g/mol
LogP0.88
Rot. Bonds12

About ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate

ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate (PubChem CID 154495868) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate
PubChem CID154495868
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Nameethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)N(CC(=O)NCC(C)C)c1ccc[nH]c1=O
InChIInChI=1S/C22H32N4O6/c1-5-32-20(29)11-7-6-9-17(25-16(4)27)22(31)26(14-19(28)24-13-15(2)3)18-10-8-12-23-21(18)30/h7-8,10-12,15,17H,5-6,9,13-14H2,1-4H3,(H,23,30)(H,24,28)(H,25,27)/b11-7+/t17-/m0/s1
InChIKeyANZGJLHVKIKETA-ZBZNSMLMSA-N
XLogP0.88
TPSA137.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate (CID 154495868) is ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)N(CC(=O)NCC(C)C)c1ccc[nH]c1=O.
What is the InChIKey of ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate?
The InChIKey is ANZGJLHVKIKETA-ZBZNSMLMSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-5-32-20(29)11-7-6-9-17(25-16(4)27)22(31)26(14-19(28)24-13-15(2)3)18-10-8-12-23-21(18)30/h7-8,10-12,15,17H,5-6,9,13-14H2,1-4H3,(H,23,30)(H,24,28)(H,25,27)/b11-7+/t17-/m0/s1.
What are the key properties of ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate?
ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate has a molecular weight of 448.52 g/mol, XLogP of 0.88, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-6-acetamido-7-[[2-(2-methylpropylamino)-2-oxoethyl]-(2-oxo-1H-pyridin-3-yl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 154495868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).