(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

C27H31F3N2O6S2 — CID 10555557

IUPAC(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](CCSC)NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C27H31F3N2O6S2/c1-36-20-12-14-6-8-17(31-25(34)18(10-11-39-4)32-26(35)27(28,29)30)16-13-19(33)21(40-5)9-7-15(16)22(14)24(38-3)23(20)37-2/h7,9,12-13,17-18H,6,8,10-11H2,1-5H3,(H,31,34)(H,32,35)/t17-,18+/m0/s1
InChIKeyKWPZRQLUTVXXSZ-ZWKOTPCHSA-N
MW600.68 g/mol
LogP4.37
Rot. Bonds10

About (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide

(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide (PubChem CID 10555557) has the molecular formula C27H31F3N2O6S2 and a molecular weight of 600.68 g/mol. Its IUPAC name is (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide.

Molecular Properties

Compound Name(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
PubChem CID10555557
Molecular FormulaC27H31F3N2O6S2
Molecular Weight600.68 g/mol
Exact Mass600.16
IUPAC Name(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide
SMILESCOc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](CCSC)NC(=O)C(F)(F)F)CC2
InChIInChI=1S/C27H31F3N2O6S2/c1-36-20-12-14-6-8-17(31-25(34)18(10-11-39-4)32-26(35)27(28,29)30)16-13-19(33)21(40-5)9-7-15(16)22(14)24(38-3)23(20)37-2/h7,9,12-13,17-18H,6,8,10-11H2,1-5H3,(H,31,34)(H,32,35)/t17-,18+/m0/s1
InChIKeyKWPZRQLUTVXXSZ-ZWKOTPCHSA-N
XLogP4.37
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.68
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 162672251
N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]-3-[(1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)carbamoylamino]propanamide
CID 138550789
ethane;methane;propane;bis((7S)-1,2,3-trimethoxy-7-(methylamino)-10-methylsulfanyl-6,7-dihydro-5H-benzo[a]heptalen-9-one)
CID 158337737
(2R)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(3-methylbutyl)-4-methylsulfanylbutanamide
CID 124864419
(2S)-2-[[(7S)-7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl]amino]-N-(2-methoxyethyl)-4-methylsulfanylbutanamide
CID 110207128
2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylsulfanyl-N-prop-2-enylbutanamide
CID 163080568
2-[[2-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-10-yl)amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 163032155
N-[(7R)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]hexa-2,4-dienamide
CID 91076089
[(7S)-7-acetamido-1,2-dimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-3-yl] trifluoromethanesulfonate
CID 131887627
N-(10-amino-1,2,3-trimethoxy-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl)-2,2,2-trifluoroacetamide
CID 634893
2,2,2-trifluoro-N-[(7S)-1,2,3-trimethoxy-9-oxo-10-[(2,2,2-trifluoroacetyl)amino]-6,7-dihydro-5H-benzo[a]heptalen-7-yl]acetamide
CID 15708491
3,5-dinitro-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]benzamide
CID 10745587

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide?
The IUPAC name of (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide (CID 10555557) is (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide.
What is the SMILES notation for (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide?
The canonical SMILES for (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide is COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)[C@@H](CCSC)NC(=O)C(F)(F)F)CC2.
What is the InChIKey of (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide?
The InChIKey is KWPZRQLUTVXXSZ-ZWKOTPCHSA-N. The full InChI is InChI=1S/C27H31F3N2O6S2/c1-36-20-12-14-6-8-17(31-25(34)18(10-11-39-4)32-26(35)27(28,29)30)16-13-19(33)21(40-5)9-7-15(16)22(14)24(38-3)23(20)37-2/h7,9,12-13,17-18H,6,8,10-11H2,1-5H3,(H,31,34)(H,32,35)/t17-,18+/m0/s1.
What are the key properties of (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide?
(2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide has a molecular weight of 600.68 g/mol, XLogP of 4.37, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methylsulfanyl-2-[(2,2,2-trifluoroacetyl)amino]-N-[(7S)-1,2,3-trimethoxy-10-methylsulfanyl-9-oxo-6,7-dihydro-5H-benzo[a]heptalen-7-yl]butanamide is sourced from PubChem (CID 10555557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).