(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide

C36H47ClN2O5 — CID 121324041

IUPAC(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(C)C)OC1=O

InChIInChI=1S/C36H47ClN2O5/c1-25(2)43-31(20-19-29(6)37)16-12-22-38-35(41)32(24-30-14-8-7-9-15-30)39-34(40)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(42)44-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,38,41)(H,39,40)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/m0/s1

InChIKeyBKRDXDLKVCYABF-CTRPZJKNSA-N

MW623.23 g/mol

LogP7.02

Rot. Bonds16

About (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (PubChem CID 121324041) has the molecular formula C36H47ClN2O5 and a molecular weight of 623.23 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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
PubChem CID	121324041
Molecular Formula	C36H47ClN2O5
Molecular Weight	623.23 g/mol
Exact Mass	622.32
IUPAC Name	(2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide
SMILES	CC1=CC[C@@H]([C@@H](C)/C=C(C)/C=C\C=C/C(=O)N[C@@H](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(C)C)OC1=O
InChI	InChI=1S/C36H47ClN2O5/c1-25(2)43-31(20-19-29(6)37)16-12-22-38-35(41)32(24-30-14-8-7-9-15-30)39-34(40)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(42)44-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,38,41)(H,39,40)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/m0/s1
InChIKey	BKRDXDLKVCYABF-CTRPZJKNSA-N
XLogP	7.02
TPSA	93.73 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	16
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.23
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide (CID 121324041) is (2Z,4Z,6E,8S)-N-[(2S)-1-[[(1Z,4R,6E)-7-chloro-4-propan-2-yloxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-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](Cc2ccccc2)C(=O)N/C=C\C[C@H](C/C=C(\C)Cl)OC(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]-1-oxo-3-phenylpropan-2-yl]-6-methyl-8-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]nona-2,4,6-trienamide?

The InChIKey is BKRDXDLKVCYABF-CTRPZJKNSA-N. The full InChI is InChI=1S/C36H47ClN2O5/c1-25(2)43-31(20-19-29(6)37)16-12-22-38-35(41)32(24-30-14-8-7-9-15-30)39-34(40)17-11-10-13-26(3)23-28(5)33-21-18-27(4)36(42)44-33/h7-15,17-19,22-23,25,28,31-33H,16,20-21,24H2,1-6H3,(H,38,41)(H,39,40)/b13-10-,17-11-,22-12-,26-23+,29-19+/t28-,31+,32-,33-/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]-1-oxo-3-phenylpropan-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]-1-oxo-3-phenylpropan-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 623.23 g/mol, XLogP of 7.02, 16 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]-1-oxo-3-phenylpropan-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 121324041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).