(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide

C65H94N12O15 — CID 158684397

IUPAC(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
SMILESCC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O.CCC(C)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O.CCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O
InChIInChI=1S/2C22H32N4O5.C21H30N4O5/c1-15(2)11-12-23-20(29)14-26-13-7-10-19(22(26)31)25-21(30)18(24-17(4)28)9-6-5-8-16(3)27;1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27;1-5-14(2)22-19(28)13-25-12-8-11-18(21(25)30)24-20(29)17(23-16(4)27)10-7-6-9-15(3)26/h5,7-8,10,13,15,18H,6,9,11-12,14H2,1-4H3,(H,23,29)(H,24,28)(H,25,30);7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30);6,8-9,11-12,14,17H,5,7,10,13H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b8-5+;10-7+;9-6+/t2*18-;14?,17-/m000/s1
InChIKeyIFNVZBSFEOKQLT-QNFFSNFCSA-N
MW1283.54 g/mol
LogP4.03
Rot. Bonds35

About (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide

(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide (PubChem CID 158684397) has the molecular formula C65H94N12O15 and a molecular weight of 1283.54 g/mol. Its IUPAC name is (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide.

Molecular Properties

Compound Name(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
PubChem CID158684397
Molecular FormulaC65H94N12O15
Molecular Weight1283.54 g/mol
Exact Mass1282.70
IUPAC Name(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide
SMILESCC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O.CCC(C)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O.CCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O
InChIInChI=1S/2C22H32N4O5.C21H30N4O5/c1-15(2)11-12-23-20(29)14-26-13-7-10-19(22(26)31)25-21(30)18(24-17(4)28)9-6-5-8-16(3)27;1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27;1-5-14(2)22-19(28)13-25-12-8-11-18(21(25)30)24-20(29)17(23-16(4)27)10-7-6-9-15(3)26/h5,7-8,10,13,15,18H,6,9,11-12,14H2,1-4H3,(H,23,29)(H,24,28)(H,25,30);7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30);6,8-9,11-12,14,17H,5,7,10,13H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b8-5+;10-7+;9-6+/t2*18-;14?,17-/m000/s1
InChIKeyIFNVZBSFEOKQLT-QNFFSNFCSA-N
XLogP4.03
TPSA379.11 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds35
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.54
LogP ≤ 54.03
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The IUPAC name of (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide (CID 158684397) is (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide.
What is the SMILES notation for (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The canonical SMILES for (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide is CC(=O)/C=C/CC[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)NCCC(C)C)c1=O.CCC(C)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O.CCC(CC)NC(=O)Cn1cccc(NC(=O)[C@H](CC/C=C/C(C)=O)NC(C)=O)c1=O.
What is the InChIKey of (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
The InChIKey is IFNVZBSFEOKQLT-QNFFSNFCSA-N. The full InChI is InChI=1S/2C22H32N4O5.C21H30N4O5/c1-15(2)11-12-23-20(29)14-26-13-7-10-19(22(26)31)25-21(30)18(24-17(4)28)9-6-5-8-16(3)27;1-5-17(6-2)24-20(29)14-26-13-9-12-19(22(26)31)25-21(30)18(23-16(4)28)11-8-7-10-15(3)27;1-5-14(2)22-19(28)13-25-12-8-11-18(21(25)30)24-20(29)17(23-16(4)27)10-7-6-9-15(3)26/h5,7-8,10,13,15,18H,6,9,11-12,14H2,1-4H3,(H,23,29)(H,24,28)(H,25,30);7,9-10,12-13,17-18H,5-6,8,11,14H2,1-4H3,(H,23,28)(H,24,29)(H,25,30);6,8-9,11-12,14,17H,5,7,10,13H2,1-4H3,(H,22,28)(H,23,27)(H,24,29)/b8-5+;10-7+;9-6+/t2*18-;14?,17-/m000/s1.
What are the key properties of (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide?
(E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide has a molecular weight of 1283.54 g/mol, XLogP of 4.03, 35 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S)-2-acetamido-N-[1-[2-(butan-2-ylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-N-[1-[2-(3-methylbutylamino)-2-oxoethyl]-2-oxo-3-pyridinyl]-7-oxooct-5-enamide;(E,2S)-2-acetamido-7-oxo-N-[2-oxo-1-[2-oxo-2-(pentan-3-ylamino)ethyl]-3-pyridinyl]oct-5-enamide is sourced from PubChem (CID 158684397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).