(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

C33H41ClN2O6 — CID 91054788

IUPAC(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@@H](O)CC=C(C)Cl)OC1=O
InChIInChI=1S/C33H41ClN2O6/c1-23(21-24(2)29-18-19-30(41-4)33(40)42-29)11-8-9-15-31(38)36-28(22-26-12-6-5-7-13-26)32(39)35-20-10-14-27(37)17-16-25(3)34/h5-13,15-16,19-21,24,27-29,37H,14,17-18,22H2,1-4H3,(H,35,39)(H,36,38)/t24-,27+,28-,29-/m0/s1
InChIKeyRPBBYFAOYMNMNN-LQBCTSRJSA-N
MW597.15 g/mol
LogP5.17
Rot. Bonds15

About (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide

(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (PubChem CID 91054788) has the molecular formula C33H41ClN2O6 and a molecular weight of 597.15 g/mol. Its IUPAC name is (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide.

Molecular Properties

Compound Name(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide
PubChem CID91054788
Molecular FormulaC33H41ClN2O6
Molecular Weight597.15 g/mol
Exact Mass596.27
IUPAC Name(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@@H](O)CC=C(C)Cl)OC1=O
InChIInChI=1S/C33H41ClN2O6/c1-23(21-24(2)29-18-19-30(41-4)33(40)42-29)11-8-9-15-31(38)36-28(22-26-12-6-5-7-13-26)32(39)35-20-10-14-27(37)17-16-25(3)34/h5-13,15-16,19-21,24,27-29,37H,14,17-18,22H2,1-4H3,(H,35,39)(H,36,38)/t24-,27+,28-,29-/m0/s1
InChIKeyRPBBYFAOYMNMNN-LQBCTSRJSA-N
XLogP5.17
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.15
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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 (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The IUPAC name of (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide (CID 91054788) is (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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 (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The canonical SMILES for (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-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=CC=CC(=O)N[C@@H](Cc2ccccc2)C(=O)NC=CC[C@@H](O)CC=C(C)Cl)OC1=O.
What is the InChIKey of (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
The InChIKey is RPBBYFAOYMNMNN-LQBCTSRJSA-N. The full InChI is InChI=1S/C33H41ClN2O6/c1-23(21-24(2)29-18-19-30(41-4)33(40)42-29)11-8-9-15-31(38)36-28(22-26-12-6-5-7-13-26)32(39)35-20-10-14-27(37)17-16-25(3)34/h5-13,15-16,19-21,24,27-29,37H,14,17-18,22H2,1-4H3,(H,35,39)(H,36,38)/t24-,27+,28-,29-/m0/s1.
What are the key properties of (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide?
(8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide has a molecular weight of 597.15 g/mol, XLogP of 5.17, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-N-[(2S)-1-[[(4R)-7-chloro-4-hydroxyocta-1,6-dienyl]amino]-1-oxo-3-phenylpropan-2-yl]-8-[(2S)-5-methoxy-6-oxo-2,3-dihydropyran-2-yl]-6-methylnona-2,4,6-trienamide is sourced from PubChem (CID 91054788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).