(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide

C28H36N2O4S2 — CID 54465251

IUPAC(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1csc2ccccc12)C(=O)CSCc1ccco1
InChIInChI=1S/C28H36N2O4S2/c1-4-5-11-23(25(31)18-35-17-21-9-8-13-34-21)30-28(33)24(14-19(2)3)29-27(32)15-20-16-36-26-12-7-6-10-22(20)26/h6-10,12-13,16,19,23-24H,4-5,11,14-15,17-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1
InChIKeyXEJORCIIZKFWIV-ZEQRLZLVSA-N
MW528.74 g/mol
LogP5.75
Rot. Bonds15

About (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide

(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide (PubChem CID 54465251) has the molecular formula C28H36N2O4S2 and a molecular weight of 528.74 g/mol. Its IUPAC name is (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
PubChem CID54465251
Molecular FormulaC28H36N2O4S2
Molecular Weight528.74 g/mol
Exact Mass528.21
IUPAC Name(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
SMILESCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1csc2ccccc12)C(=O)CSCc1ccco1
InChIInChI=1S/C28H36N2O4S2/c1-4-5-11-23(25(31)18-35-17-21-9-8-13-34-21)30-28(33)24(14-19(2)3)29-27(32)15-20-16-36-26-12-7-6-10-22(20)26/h6-10,12-13,16,19,23-24H,4-5,11,14-15,17-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1
InChIKeyXEJORCIIZKFWIV-ZEQRLZLVSA-N
XLogP5.75
TPSA88.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.74
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide with MolForge

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Related Compounds

(2S)-2-[[2-(4-chlorophenoxy)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide
CID 54247406
(2-fluorophenyl)methyl N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18941248
N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-2-phenoxyacetamide
CID 15287855
(2S)-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-enoylamino]pentanamide
CID 139645003
2-(benzylcarbamoylamino)-N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methylpentanamide
CID 18941282
N-[4-(furan-2-ylmethylsulfanyl)-3-oxo-1-phenylbutan-2-yl]-4-methyl-2-[(2-phenoxyacetyl)amino]pentanamide
CID 18941306
benzyl N-[6-amino-1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-1-oxoheptan-2-yl]carbamate;hydrochloride
CID 18941286
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-3,5-dimethoxybenzamide
CID 70050903
naphthalen-1-ylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(3S)-2-oxo-1-(thiophen-3-ylmethylsulfanyl)heptan-3-yl]amino]pentan-2-yl]carbamate
CID 139645025
2-(2,4-dichlorophenoxy)-N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]acetamide
CID 70049495
N-[1-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]-4-methylpentan-2-yl]-2-(2-methylphenoxy)acetamide
CID 70090348
N-[5-[[1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]amino]pentan-2-yl]-N-methyl-2-phenylacetamide
CID 70052597

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?
The IUPAC name of (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide (CID 54465251) is (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide.
What is the SMILES notation for (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?
The canonical SMILES for (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide is CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)Cc1csc2ccccc12)C(=O)CSCc1ccco1.
What is the InChIKey of (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?
The InChIKey is XEJORCIIZKFWIV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H36N2O4S2/c1-4-5-11-23(25(31)18-35-17-21-9-8-13-34-21)30-28(33)24(14-19(2)3)29-27(32)15-20-16-36-26-12-7-6-10-22(20)26/h6-10,12-13,16,19,23-24H,4-5,11,14-15,17-18H2,1-3H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide?
(2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide has a molecular weight of 528.74 g/mol, XLogP of 5.75, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-benzothiophen-3-yl)acetyl]amino]-N-[(3S)-1-(furan-2-ylmethylsulfanyl)-2-oxoheptan-3-yl]-4-methylpentanamide is sourced from PubChem (CID 54465251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).