[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate

C26H25N3O5S — CID 2441320

IUPAC[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESN#Cc1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCCCC2
InChIInChI=1S/C26H25N3O5S/c27-15-19-18-10-5-2-6-12-22(18)35-25(19)29-23(30)16-34-26(32)20(14-17-8-3-1-4-9-17)28-24(31)21-11-7-13-33-21/h1,3-4,7-9,11,13,20H,2,5-6,10,12,14,16H2,(H,28,31)(H,29,30)/t20-/m1/s1
InChIKeyBTPYVJOBADAXNV-HXUWFJFHSA-N
MW491.57 g/mol
LogP4.00
Rot. Bonds8

About [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate

[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate (PubChem CID 2441320) has the molecular formula C26H25N3O5S and a molecular weight of 491.57 g/mol. Its IUPAC name is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
PubChem CID2441320
Molecular FormulaC26H25N3O5S
Molecular Weight491.57 g/mol
Exact Mass491.15
IUPAC Name[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate
SMILESN#Cc1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCCCC2
InChIInChI=1S/C26H25N3O5S/c27-15-19-18-10-5-2-6-12-22(18)35-25(19)29-23(30)16-34-26(32)20(14-17-8-3-1-4-9-17)28-24(31)21-11-7-13-33-21/h1,3-4,7-9,11,13,20H,2,5-6,10,12,14,16H2,(H,28,31)(H,29,30)/t20-/m1/s1
InChIKeyBTPYVJOBADAXNV-HXUWFJFHSA-N
XLogP4.00
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.57
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate with MolForge

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Related Compounds

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2462752
N-[1-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-2-phenylethyl]furan-2-carboxamide
CID 3106356
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-yl)prop-2-enoate
CID 3963303
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925830
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-phenylpropanamide
CID 759528
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7567017
[2-(cyclooctylamino)-2-oxoethyl] (2S)-2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 7858566
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 5170451
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-thiophen-3-ylacetate
CID 5131645
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
CID 5124863
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2-(furan-2-carbonylamino)-3-phenylpropanoate
CID 55358067
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4682413

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The IUPAC name of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate (CID 2441320) is [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate.
What is the SMILES notation for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The canonical SMILES for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate is N#Cc1c(NC(=O)COC(=O)[C@@H](Cc2ccccc2)NC(=O)c2ccco2)sc2c1CCCCC2.
What is the InChIKey of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
The InChIKey is BTPYVJOBADAXNV-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H25N3O5S/c27-15-19-18-10-5-2-6-12-22(18)35-25(19)29-23(30)16-34-26(32)20(14-17-8-3-1-4-9-17)28-24(31)21-11-7-13-33-21/h1,3-4,7-9,11,13,20H,2,5-6,10,12,14,16H2,(H,28,31)(H,29,30)/t20-/m1/s1.
What are the key properties of [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate?
[2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate has a molecular weight of 491.57 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-2-oxoethyl] (2R)-2-(furan-2-carbonylamino)-3-phenylpropanoate is sourced from PubChem (CID 2441320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).