[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

C29H31N3O4S — CID 2573054

IUPAC[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C29H31N3O4S/c1-17(2)27(31-25(33)14-20-9-6-8-19-7-4-5-10-21(19)20)29(35)36-16-26(34)32-28-23(15-30)22-12-11-18(3)13-24(22)37-28/h4-10,17-18,27H,11-14,16H2,1-3H3,(H,31,33)(H,32,34)/t18-,27-/m1/s1
InChIKeyGDQCSGQIPKRFPF-DNOBIOAJSA-N
MW517.65 g/mol
LogP4.76
Rot. Bonds8

About [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (PubChem CID 2573054) has the molecular formula C29H31N3O4S and a molecular weight of 517.65 g/mol. Its IUPAC name is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.

Molecular Properties

Compound Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
PubChem CID2573054
Molecular FormulaC29H31N3O4S
Molecular Weight517.65 g/mol
Exact Mass517.20
IUPAC Name[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate
SMILESCC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2
InChIInChI=1S/C29H31N3O4S/c1-17(2)27(31-25(33)14-20-9-6-8-19-7-4-5-10-21(19)20)29(35)36-16-26(34)32-28-23(15-30)22-12-11-18(3)13-24(22)37-28/h4-10,17-18,27H,11-14,16H2,1-3H3,(H,31,33)(H,32,34)/t18-,27-/m1/s1
InChIKeyGDQCSGQIPKRFPF-DNOBIOAJSA-N
XLogP4.76
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.65
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate with MolForge

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Related Compounds

[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 2495934
[2-[(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-iodobenzoate
CID 5166367
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-(2-methylphenyl)acetate
CID 8982992
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7864102
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-methylbenzoate
CID 40652974
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-phenoxybenzoate
CID 2127326
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1H-indazole-3-carboxylate
CID 7956450
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-methylpentanoate
CID 7848117
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 2-thiophen-2-ylacetate
CID 7798921
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] propanoate
CID 7851207
[2-[[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 1-phenylcyclopropane-1-carboxylate
CID 8586975
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(2-methylphenoxy)acetamide
CID 3769509

Frequently Asked Questions

What is the IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The IUPAC name of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate (CID 2573054) is [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate.
What is the SMILES notation for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The canonical SMILES for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is CC(C)[C@@H](NC(=O)Cc1cccc2ccccc12)C(=O)OCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2.
What is the InChIKey of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
The InChIKey is GDQCSGQIPKRFPF-DNOBIOAJSA-N. The full InChI is InChI=1S/C29H31N3O4S/c1-17(2)27(31-25(33)14-20-9-6-8-19-7-4-5-10-21(19)20)29(35)36-16-26(34)32-28-23(15-30)22-12-11-18(3)13-24(22)37-28/h4-10,17-18,27H,11-14,16H2,1-3H3,(H,31,33)(H,32,34)/t18-,27-/m1/s1.
What are the key properties of [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate?
[2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate has a molecular weight of 517.65 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] (2R)-3-methyl-2-[(2-naphthalen-1-ylacetyl)amino]butanoate is sourced from PubChem (CID 2573054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).