(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

C27H40N4O6 — CID 166632991

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CCNC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C27H40N4O6/c1-18(17-19(2)20-13-14-21(36-6)25(34)37-20)11-7-8-12-22(32)31-23(27(3,4)5)24(33)29-15-9-10-16-30-26(28)35/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H,29,33)(H,31,32)(H3,28,30,35)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/m0/s1
InChIKeySKJIRSYMJJUSGH-PZZXIKGESA-N
MW516.64 g/mol
LogP2.75
Rot. Bonds12

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (PubChem CID 166632991) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
PubChem CID166632991
Molecular FormulaC27H40N4O6
Molecular Weight516.64 g/mol
Exact Mass516.29
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
SMILESCOC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CCNC(N)=O)C(C)(C)C)OC1=O
InChIInChI=1S/C27H40N4O6/c1-18(17-19(2)20-13-14-21(36-6)25(34)37-20)11-7-8-12-22(32)31-23(27(3,4)5)24(33)29-15-9-10-16-30-26(28)35/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H,29,33)(H,31,32)(H3,28,30,35)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/m0/s1
InChIKeySKJIRSYMJJUSGH-PZZXIKGESA-N
XLogP2.75
TPSA148.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (CID 166632991) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is COC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CCNC(N)=O)C(C)(C)C)OC1=O.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The InChIKey is SKJIRSYMJJUSGH-PZZXIKGESA-N. The full InChI is InChI=1S/C27H40N4O6/c1-18(17-19(2)20-13-14-21(36-6)25(34)37-20)11-7-8-12-22(32)31-23(27(3,4)5)24(33)29-15-9-10-16-30-26(28)35/h7-9,11-12,14-15,17,19-20,23H,10,13,16H2,1-6H3,(H,29,33)(H,31,32)(H3,28,30,35)/b11-7-,12-8-,15-9-,18-17+/t19-,20-,23+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide has a molecular weight of 516.64 g/mol, XLogP of 2.75, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(Z)-4-(carbamoylamino)but-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 166632991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).