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

C27H38N6O6 — CID 72950067

IUPACethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-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)NCC(CC)CC)c1=O
InChIInChI=1S/C27H38N6O6/c1-5-19(6-2)15-29-23(34)17-33-14-10-12-21(27(33)38)31-25(36)20(11-8-9-13-24(35)39-7-3)30-26(37)22-16-28-18-32(22)4/h9-10,12-14,16,18-20H,5-8,11,15,17H2,1-4H3,(H,29,34)(H,30,37)(H,31,36)/b13-9+/t20-/m0/s1
InChIKeyYRTDRGPZMPLSBK-SQSZOCELSA-N
MW542.64 g/mol
LogP1.77
Rot. Bonds15

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

ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (PubChem CID 72950067) has the molecular formula C27H38N6O6 and a molecular weight of 542.64 g/mol. Its IUPAC name is ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-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-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate
PubChem CID72950067
Molecular FormulaC27H38N6O6
Molecular Weight542.64 g/mol
Exact Mass542.29
IUPAC Nameethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-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)NCC(CC)CC)c1=O
InChIInChI=1S/C27H38N6O6/c1-5-19(6-2)15-29-23(34)17-33-14-10-12-21(27(33)38)31-25(36)20(11-8-9-13-24(35)39-7-3)30-26(37)22-16-28-18-32(22)4/h9-10,12-14,16,18-20H,5-8,11,15,17H2,1-4H3,(H,29,34)(H,30,37)(H,31,36)/b13-9+/t20-/m0/s1
InChIKeyYRTDRGPZMPLSBK-SQSZOCELSA-N
XLogP1.77
TPSA153.42 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.64
LogP ≤ 51.77
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-(2-ethylbutylamino)-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-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate (CID 72950067) is ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-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-(2-ethylbutylamino)-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-(2-ethylbutylamino)-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)NCC(CC)CC)c1=O.
What is the InChIKey of ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
The InChIKey is YRTDRGPZMPLSBK-SQSZOCELSA-N. The full InChI is InChI=1S/C27H38N6O6/c1-5-19(6-2)15-29-23(34)17-33-14-10-12-21(27(33)38)31-25(36)20(11-8-9-13-24(35)39-7-3)30-26(37)22-16-28-18-32(22)4/h9-10,12-14,16,18-20H,5-8,11,15,17H2,1-4H3,(H,29,34)(H,30,37)(H,31,36)/b13-9+/t20-/m0/s1.
What are the key properties of ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate?
ethyl (E,6S)-7-[[1-[2-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate has a molecular weight of 542.64 g/mol, XLogP of 1.77, 15 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-(2-ethylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]amino]-6-[(3-methylimidazole-4-carbonyl)amino]-7-oxohept-2-enoate is sourced from PubChem (CID 72950067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).