(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

C30H41ClN2O5 — CID 88857383

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CC(=O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C30H41ClN2O5/c1-20(19-22(3)25-17-14-21(2)29(37)38-25)11-8-9-13-26(35)33-27(30(5,6)7)28(36)32-18-10-12-24(34)16-15-23(4)31/h8-11,13-15,18-19,22,25,27H,12,16-17H2,1-7H3,(H,32,36)(H,33,35)/b11-8-,13-9-,18-10-,20-19+,23-15+/t22-,25-,27+/m0/s1
InChIKeyKTPZFIHAOCALDQ-NORFBGDVSA-N
MW545.12 g/mol
LogP5.60
Rot. Bonds12

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 88857383) has the molecular formula C30H41ClN2O5 and a molecular weight of 545.12 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.

Molecular Properties

Compound Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID88857383
Molecular FormulaC30H41ClN2O5
Molecular Weight545.12 g/mol
Exact Mass544.27
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILESCC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CC(=O)C/C=C(\C)Cl)C(C)(C)C)OC1=O
InChIInChI=1S/C30H41ClN2O5/c1-20(19-22(3)25-17-14-21(2)29(37)38-25)11-8-9-13-26(35)33-27(30(5,6)7)28(36)32-18-10-12-24(34)16-15-23(4)31/h8-11,13-15,18-19,22,25,27H,12,16-17H2,1-7H3,(H,32,36)(H,33,35)/b11-8-,13-9-,18-10-,20-19+,23-15+/t22-,25-,27+/m0/s1
InChIKeyKTPZFIHAOCALDQ-NORFBGDVSA-N
XLogP5.60
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.12
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-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-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The IUPAC name of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 88857383) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide.
What is the SMILES notation for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The canonical SMILES for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@H](C(=O)N/C=C\CC(=O)C/C=C(\C)Cl)C(C)(C)C)OC1=O.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
The InChIKey is KTPZFIHAOCALDQ-NORFBGDVSA-N. The full InChI is InChI=1S/C30H41ClN2O5/c1-20(19-22(3)25-17-14-21(2)29(37)38-25)11-8-9-13-26(35)33-27(30(5,6)7)28(36)32-18-10-12-24(34)16-15-23(4)31/h8-11,13-15,18-19,22,25,27H,12,16-17H2,1-7H3,(H,32,36)(H,33,35)/b11-8-,13-9-,18-10-,20-19+,23-15+/t22-,25-,27+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?
(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide has a molecular weight of 545.12 g/mol, XLogP of 5.60, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,6E)-7-chloro-4-oxoocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide is sourced from PubChem (CID 88857383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).