S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

C43H58N6O6S — CID 89150623

IUPACS-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)NCCCCNC(=O)CCCCCNC(=O)CSC(C)=O)C1
InChIInChI=1S/C43H58N6O6S/c1-3-44-41(54)43(29-33-15-6-4-7-16-33)22-14-26-49(31-43)40(53)37(28-34-20-21-35-17-9-10-18-36(35)27-34)48-42(55)47-25-13-12-24-45-38(51)19-8-5-11-23-46-39(52)30-56-32(2)50/h4,6-7,9-10,15-18,20-21,27,37H,3,5,8,11-14,19,22-26,28-31H2,1-2H3,(H,44,54)(H,45,51)(H,46,52)(H2,47,48,55)/t37?,43-/m0/s1
InChIKeyVBRNEWIRVAPWNT-GPQVWERHSA-N
MW787.04 g/mol
LogP4.89
Rot. Bonds21

About S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate

S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (PubChem CID 89150623) has the molecular formula C43H58N6O6S and a molecular weight of 787.04 g/mol. Its IUPAC name is S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.

Molecular Properties

Compound NameS-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
PubChem CID89150623
Molecular FormulaC43H58N6O6S
Molecular Weight787.04 g/mol
Exact Mass786.41
IUPAC NameS-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate
SMILESCCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)NCCCCNC(=O)CCCCCNC(=O)CSC(C)=O)C1
InChIInChI=1S/C43H58N6O6S/c1-3-44-41(54)43(29-33-15-6-4-7-16-33)22-14-26-49(31-43)40(53)37(28-34-20-21-35-17-9-10-18-36(35)27-34)48-42(55)47-25-13-12-24-45-38(51)19-8-5-11-23-46-39(52)30-56-32(2)50/h4,6-7,9-10,15-18,20-21,27,37H,3,5,8,11-14,19,22-26,28-31H2,1-2H3,(H,44,54)(H,45,51)(H,46,52)(H2,47,48,55)/t37?,43-/m0/s1
InChIKeyVBRNEWIRVAPWNT-GPQVWERHSA-N
XLogP4.89
TPSA165.81 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500787.04
LogP ≤ 54.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The IUPAC name of S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate (CID 89150623) is S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate.
What is the SMILES notation for S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The canonical SMILES for S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is CCNC(=O)[C@]1(Cc2ccccc2)CCCN(C(=O)C(Cc2ccc3ccccc3c2)NC(=O)NCCCCNC(=O)CCCCCNC(=O)CSC(C)=O)C1.
What is the InChIKey of S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
The InChIKey is VBRNEWIRVAPWNT-GPQVWERHSA-N. The full InChI is InChI=1S/C43H58N6O6S/c1-3-44-41(54)43(29-33-15-6-4-7-16-33)22-14-26-49(31-43)40(53)37(28-34-20-21-35-17-9-10-18-36(35)27-34)48-42(55)47-25-13-12-24-45-38(51)19-8-5-11-23-46-39(52)30-56-32(2)50/h4,6-7,9-10,15-18,20-21,27,37H,3,5,8,11-14,19,22-26,28-31H2,1-2H3,(H,44,54)(H,45,51)(H,46,52)(H2,47,48,55)/t37?,43-/m0/s1.
What are the key properties of S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate?
S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate has a molecular weight of 787.04 g/mol, XLogP of 4.89, 21 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2-[[6-[4-[[1-[(3S)-3-benzyl-3-(ethylcarbamoyl)piperidin-1-yl]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoylamino]butylamino]-6-oxohexyl]amino]-2-oxoethyl] ethanethioate is sourced from PubChem (CID 89150623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).