(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide

C31H60N4O5S — CID 88585806

IUPAC(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide
SMILESC/C=C/C[C@@H](C)[C@@H](O)CC(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN(CC)CC)C(=O)N(C)[C@H](C)CC(C)(C)OC
InChIInChI=1S/C31H60N4O5S/c1-12-16-18-23(5)26(36)21-27(37)32-25(13-2)28(38)34(10)30(41-20-17-19-35(14-3)15-4)29(39)33(9)24(6)22-31(7,8)40-11/h12,16,23-26,30,36H,13-15,17-22H2,1-11H3,(H,32,37)/b16-12+/t23-,24-,25+,26+,30-/m1/s1
InChIKeyFMPKNIMYNGMCSV-LHFUFBGRSA-N
MW600.91 g/mol
LogP4.15
Rot. Bonds21

About (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide

(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide (PubChem CID 88585806) has the molecular formula C31H60N4O5S and a molecular weight of 600.91 g/mol. Its IUPAC name is (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide.

Molecular Properties

Compound Name(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide
PubChem CID88585806
Molecular FormulaC31H60N4O5S
Molecular Weight600.91 g/mol
Exact Mass600.43
IUPAC Name(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide
SMILESC/C=C/C[C@@H](C)[C@@H](O)CC(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN(CC)CC)C(=O)N(C)[C@H](C)CC(C)(C)OC
InChIInChI=1S/C31H60N4O5S/c1-12-16-18-23(5)26(36)21-27(37)32-25(13-2)28(38)34(10)30(41-20-17-19-35(14-3)15-4)29(39)33(9)24(6)22-31(7,8)40-11/h12,16,23-26,30,36H,13-15,17-22H2,1-11H3,(H,32,37)/b16-12+/t23-,24-,25+,26+,30-/m1/s1
InChIKeyFMPKNIMYNGMCSV-LHFUFBGRSA-N
XLogP4.15
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.91
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide with MolForge

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Related Compounds

(2S)-2-[[(2R)-2-[butanoyl(methyl)amino]-2-[3-[ethyl(propan-2-yl)amino]propylsulfanyl]acetyl]-methylamino]-4-methoxy-4-methylpentanamide
CID 129027932
(E)-3-hydroxy-4-methyloct-6-enoic acid
CID 87602853
(E)-2-[(3-ethyl-4-methylpentanoyl)amino]hex-4-enoic acid
CID 120692564
(E,2S,3R,4R)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[[(2R)-1-amino-5-methyl-4-methylidene-1-oxohexan-2-yl]-methylcarbamoyl]amino]-3-methyl-1-oxobutan-2-yl]-methylamino]-3-[2-(diethylamino)ethylsulfanyl]-1-oxopropan-2-yl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyl-2-[methyl(3-methylbutanoyl)amino]oct-6-enamide
CID 126593910
methyl 2-[5-(diethylamino)pentan-2-ylamino]-2-oxoacetate
CID 112616629
(E,5S,6R)-6-methyldec-8-en-5-ol
CID 88893107
methyl (2S)-2-[[(2R)-4-amino-2-(octanoylamino)-4-oxobutanoyl]-methylamino]propanoate
CID 162387318
ethane;(E)-N,3,4-trimethyloct-6-enamide
CID 144600492
4-hydroxy-6-methoxy-3,6-dimethylheptanoic acid
CID 106676229
(E)-2-(5,5-dimethylhexanoylamino)hex-4-enoic acid
CID 120692810
N,2-dimethyl-N-(3-methylheptan-4-yl)butanamide;ethane
CID 142005594
3,10-dihydroxy-4,9-dimethyldodec-6-enedioic acid
CID 156602896

Frequently Asked Questions

What is the IUPAC name of (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide?
The IUPAC name of (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide (CID 88585806) is (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide.
What is the SMILES notation for (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide?
The canonical SMILES for (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide is C/C=C/C[C@@H](C)[C@@H](O)CC(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCCN(CC)CC)C(=O)N(C)[C@H](C)CC(C)(C)OC.
What is the InChIKey of (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide?
The InChIKey is FMPKNIMYNGMCSV-LHFUFBGRSA-N. The full InChI is InChI=1S/C31H60N4O5S/c1-12-16-18-23(5)26(36)21-27(37)32-25(13-2)28(38)34(10)30(41-20-17-19-35(14-3)15-4)29(39)33(9)24(6)22-31(7,8)40-11/h12,16,23-26,30,36H,13-15,17-22H2,1-11H3,(H,32,37)/b16-12+/t23-,24-,25+,26+,30-/m1/s1.
What are the key properties of (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide?
(E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide has a molecular weight of 600.91 g/mol, XLogP of 4.15, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S,4R)-N-[(2S)-1-[[(1R)-1-[3-(diethylamino)propylsulfanyl]-2-[[(2R)-4-methoxy-4-methylpentan-2-yl]-methylamino]-2-oxoethyl]-methylamino]-1-oxobutan-2-yl]-3-hydroxy-4-methyloct-6-enamide is sourced from PubChem (CID 88585806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).