ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

C29H38N2O5S — CID 67868960

IUPACethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)NC1CSCC(c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H38N2O5S/c1-5-35-28(34)23(17-16-21-12-8-6-9-13-21)30-24-19-37-20-25(22-14-10-7-11-15-22)31(27(24)33)18-26(32)36-29(2,3)4/h6-15,23-25,30H,5,16-20H2,1-4H3/t23-,24?,25?/m1/s1
InChIKeyHUALFHYBEQAVON-CZUALIRWSA-N
MW526.70 g/mol
LogP4.17
Rot. Bonds10

About ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate

ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (PubChem CID 67868960) has the molecular formula C29H38N2O5S and a molecular weight of 526.70 g/mol. Its IUPAC name is ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
PubChem CID67868960
Molecular FormulaC29H38N2O5S
Molecular Weight526.70 g/mol
Exact Mass526.25
IUPAC Nameethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
SMILESCCOC(=O)[C@@H](CCc1ccccc1)NC1CSCC(c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C29H38N2O5S/c1-5-35-28(34)23(17-16-21-12-8-6-9-13-21)30-24-19-37-20-25(22-14-10-7-11-15-22)31(27(24)33)18-26(32)36-29(2,3)4/h6-15,23-25,30H,5,16-20H2,1-4H3/t23-,24?,25?/m1/s1
InChIKeyHUALFHYBEQAVON-CZUALIRWSA-N
XLogP4.17
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.70
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl 2-[[(3S,6R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-thiophen-2-yl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 54230584
[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
CID 70364825
ethyl (2S)-2-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxo-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-3-yl]amino]-4-phenylbutanoate
CID 67866234
2-[(3S,6R)-5-oxo-6-[[(2S)-1-oxo-4-phenyl-1-phenylmethoxybutan-2-yl]amino]-3-thiophen-2-yl-1,4-thiazepan-4-yl]acetic acid
CID 70364915
2-[3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid
CID 67935682
ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113
(2S)-2-[[4-(carboxymethyl)-3-methyl-5-oxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoic acid
CID 67868603
tert-butyl 2-[(3S,7S)-3-(ethylamino)-2-oxo-7-phenylazepan-1-yl]acetate
CID 71032139
ethyl (2S)-2-[[(3R)-4-oxo-5-(2-oxo-2-phenylmethoxyethyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate;hydrochloride
CID 70456842
ethyl 2-[[4-(2-methoxy-2-oxoethyl)-1,5-dioxo-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate
CID 56990838
ethyl 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
tert-butyl 7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6,10-dioxo-2,3,4,7,8,9-hexahydro-1H-pyridazino[1,2-a]diazepine-4-carboxylate
CID 13341508

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The IUPAC name of ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate (CID 67868960) is ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The canonical SMILES for ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is CCOC(=O)[C@@H](CCc1ccccc1)NC1CSCC(c2ccccc2)N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
The InChIKey is HUALFHYBEQAVON-CZUALIRWSA-N. The full InChI is InChI=1S/C29H38N2O5S/c1-5-35-28(34)23(17-16-21-12-8-6-9-13-21)30-24-19-37-20-25(22-14-10-7-11-15-22)31(27(24)33)18-26(32)36-29(2,3)4/h6-15,23-25,30H,5,16-20H2,1-4H3/t23-,24?,25?/m1/s1.
What are the key properties of ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate?
ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate has a molecular weight of 526.70 g/mol, XLogP of 4.17, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-5-oxo-3-phenyl-1,4-thiazepan-6-yl]amino]-4-phenylbutanoate is sourced from PubChem (CID 67868960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).