ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C34H39N3O8S2 — CID 99679352

IUPACethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)[C@H](Cc2ccccc2)C(=O)OC)sc2c1CCC2
InChIInChI=1S/C34H39N3O8S2/c1-4-44-33(41)28-21-13-9-15-24(21)46-30(28)35-26(38)18-37(23(32(40)43-3)17-20-11-7-6-8-12-20)19-27(39)36-31-29(34(42)45-5-2)22-14-10-16-25(22)47-31/h6-8,11-12,23H,4-5,9-10,13-19H2,1-3H3,(H,35,38)(H,36,39)/t23-/m1/s1
InChIKeySCTFXWYCSCAGKA-HSZRJFAPSA-N
MW681.83 g/mol
LogP4.80
Rot. Bonds14

About ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 99679352) has the molecular formula C34H39N3O8S2 and a molecular weight of 681.83 g/mol. Its IUPAC name is ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID99679352
Molecular FormulaC34H39N3O8S2
Molecular Weight681.83 g/mol
Exact Mass681.22
IUPAC Nameethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CN(CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)[C@H](Cc2ccccc2)C(=O)OC)sc2c1CCC2
InChIInChI=1S/C34H39N3O8S2/c1-4-44-33(41)28-21-13-9-15-24(21)46-30(28)35-26(38)18-37(23(32(40)43-3)17-20-11-7-6-8-12-20)19-27(39)36-31-29(34(42)45-5-2)22-14-10-16-25(22)47-31/h6-8,11-12,23H,4-5,9-10,13-19H2,1-3H3,(H,35,38)(H,36,39)/t23-/m1/s1
InChIKeySCTFXWYCSCAGKA-HSZRJFAPSA-N
XLogP4.80
TPSA140.34 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.83
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[benzyl(methyl)amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8901317
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 126181621
ethyl 2-[[2-(4-benzylpiperazin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 22198181
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
ethyl 2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3959654
ethyl 2-[(4-amino-3-methylbutanoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 81084186
ethyl 2-[(2-phenylcyclopropanecarbonyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2862437
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 99679352) is ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN(CC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)[C@H](Cc2ccccc2)C(=O)OC)sc2c1CCC2.
What is the InChIKey of ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is SCTFXWYCSCAGKA-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H39N3O8S2/c1-4-44-33(41)28-21-13-9-15-24(21)46-30(28)35-26(38)18-37(23(32(40)43-3)17-20-11-7-6-8-12-20)19-27(39)36-31-29(34(42)45-5-2)22-14-10-16-25(22)47-31/h6-8,11-12,23H,4-5,9-10,13-19H2,1-3H3,(H,35,38)(H,36,39)/t23-/m1/s1.
What are the key properties of ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 681.83 g/mol, XLogP of 4.80, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[[2-[(3-ethoxycarbonyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl]-[(2R)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 99679352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).