(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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

C33H49ClN2O5 — CID 121324044

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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\C[C@H](C/C=C(\C)Cl)OC(C)C)C(C)(C)C)OC1=O
InChIInChI=1S/C33H49ClN2O5/c1-22(2)40-27(18-17-26(6)34)14-12-20-35-31(38)30(33(7,8)9)36-29(37)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(39)41-28/h10-13,15-17,20-22,25,27-28,30H,14,18-19H2,1-9H3,(H,35,38)(H,36,37)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+/m0/s1
InChIKeyQIFWKMWIXGJTSV-LSHGIZSHSA-N
MW589.22 g/mol
LogP6.82
Rot. Bonds14

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 121324044) has the molecular formula C33H49ClN2O5 and a molecular weight of 589.22 g/mol. Its IUPAC name is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 CID121324044
Molecular FormulaC33H49ClN2O5
Molecular Weight589.22 g/mol
Exact Mass588.33
IUPAC Name(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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\C[C@H](C/C=C(\C)Cl)OC(C)C)C(C)(C)C)OC1=O
InChIInChI=1S/C33H49ClN2O5/c1-22(2)40-27(18-17-26(6)34)14-12-20-35-31(38)30(33(7,8)9)36-29(37)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(39)41-28/h10-13,15-17,20-22,25,27-28,30H,14,18-19H2,1-9H3,(H,35,38)(H,36,37)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+/m0/s1
InChIKeyQIFWKMWIXGJTSV-LSHGIZSHSA-N
XLogP6.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.22
LogP ≤ 56.82
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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 121324044) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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\C[C@H](C/C=C(\C)Cl)OC(C)C)C(C)(C)C)OC1=O.
What is the InChIKey of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 QIFWKMWIXGJTSV-LSHGIZSHSA-N. The full InChI is InChI=1S/C33H49ClN2O5/c1-22(2)40-27(18-17-26(6)34)14-12-20-35-31(38)30(33(7,8)9)36-29(37)15-11-10-13-23(3)21-25(5)28-19-16-24(4)32(39)41-28/h10-13,15-17,20-22,25,27-28,30H,14,18-19H2,1-9H3,(H,35,38)(H,36,37)/b13-10-,15-11-,20-12-,23-21+,26-17+/t25-,27+,28-,30+/m0/s1.
What are the key properties of (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 589.22 g/mol, XLogP of 6.82, 14 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,4R,6E)-7-chloro-4-propan-2-yloxyocta-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 121324044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).