ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate

C26H36N6O6 — CID 72949364

IUPACethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C26H36N6O6/c1-5-38-23(34)11-7-6-9-19(29-25(36)21-15-27-17-31(21)4)24(35)30-20-10-8-14-32(26(20)37)16-22(33)28-13-12-18(2)3/h7-8,10-11,14-15,17-19H,5-6,9,12-13,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b11-7+/t19-/m0/s1
InChIKeyUFAJANPKGUIJGK-SSVWKNEZSA-N
MW528.61 g/mol
LogP1.38
Rot. Bonds14

About ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate

ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 72949364) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID72949364
Molecular FormulaC26H36N6O6
Molecular Weight528.61 g/mol
Exact Mass528.27
IUPAC Nameethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
SMILESCCOC(=O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O
InChIInChI=1S/C26H36N6O6/c1-5-38-23(34)11-7-6-9-19(29-25(36)21-15-27-17-31(21)4)24(35)30-20-10-8-14-32(26(20)37)16-22(33)28-13-12-18(2)3/h7-8,10-11,14-15,17-19H,5-6,9,12-13,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b11-7+/t19-/m0/s1
InChIKeyUFAJANPKGUIJGK-SSVWKNEZSA-N
XLogP1.38
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.61
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The IUPAC name of ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (CID 72949364) is ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate.
What is the SMILES notation for ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The canonical SMILES for ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate is CCOC(=O)/C=C/CC[C@H](NC(=O)c1cncn1C)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O.
What is the InChIKey of ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is UFAJANPKGUIJGK-SSVWKNEZSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-5-38-23(34)11-7-6-9-19(29-25(36)21-15-27-17-31(21)4)24(35)30-20-10-8-14-32(26(20)37)16-22(33)28-13-12-18(2)3/h7-8,10-11,14-15,17-19H,5-6,9,12-13,16H2,1-4H3,(H,28,33)(H,29,36)(H,30,35)/b11-7+/t19-/m0/s1.
What are the key properties of ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 528.61 g/mol, XLogP of 1.38, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,6S)-7-[[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 72949364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).