[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate

C27H32N2O5S — CID 70364825

IUPAC[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
SMILESCCOC(=O)C(CCc1ccccc1)NC1CSCC(c2ccccc2)N(OC(=O)C2CC2)C1=O
InChIInChI=1S/C27H32N2O5S/c1-2-33-27(32)22(16-13-19-9-5-3-6-10-19)28-23-17-35-18-24(20-11-7-4-8-12-20)29(25(23)30)34-26(31)21-14-15-21/h3-12,21-24,28H,2,13-18H2,1H3
InChIKeyQPFJFKZYTTWFOJ-UHFFFAOYSA-N
MW496.63 g/mol
LogP3.69
Rot. Bonds10

About [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate

[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate (PubChem CID 70364825) has the molecular formula C27H32N2O5S and a molecular weight of 496.63 g/mol. Its IUPAC name is [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
PubChem CID70364825
Molecular FormulaC27H32N2O5S
Molecular Weight496.63 g/mol
Exact Mass496.20
IUPAC Name[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate
SMILESCCOC(=O)C(CCc1ccccc1)NC1CSCC(c2ccccc2)N(OC(=O)C2CC2)C1=O
InChIInChI=1S/C27H32N2O5S/c1-2-33-27(32)22(16-13-19-9-5-3-6-10-19)28-23-17-35-18-24(20-11-7-4-8-12-20)29(25(23)30)34-26(31)21-14-15-21/h3-12,21-24,28H,2,13-18H2,1H3
InChIKeyQPFJFKZYTTWFOJ-UHFFFAOYSA-N
XLogP3.69
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.63
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

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
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 2-[[1-(2-ethoxy-2-oxoethyl)-2-oxoazonan-3-yl]amino]-4-phenylbutanoate
CID 23322753
ethyl (2S)-2-[[(3R)-5-(2-methoxy-2-oxoethyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]amino]-4-phenylbutanoate
CID 13375113
2-[(3S)-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid
CID 66746620
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
7-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid
CID 2751
2-[3-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid chloride
CID 71296885
2-[(3R)-3-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetic acid;hydrochloride
CID 56924237
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
(4S,7S)-7-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-6-oxo-1,2,3,4,7,8,9,10-octahydropyridazino[1,2-a]diazepine-4-carboxylic acid;hydrochloride
CID 70393319
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

Frequently Asked Questions

What is the IUPAC name of [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate?
The IUPAC name of [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate (CID 70364825) is [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate.
What is the SMILES notation for [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate?
The canonical SMILES for [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate is CCOC(=O)C(CCc1ccccc1)NC1CSCC(c2ccccc2)N(OC(=O)C2CC2)C1=O.
What is the InChIKey of [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate?
The InChIKey is QPFJFKZYTTWFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O5S/c1-2-33-27(32)22(16-13-19-9-5-3-6-10-19)28-23-17-35-18-24(20-11-7-4-8-12-20)29(25(23)30)34-26(31)21-14-15-21/h3-12,21-24,28H,2,13-18H2,1H3.
What are the key properties of [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate?
[6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate has a molecular weight of 496.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]-5-oxo-3-phenyl-1,4-thiazepan-4-yl] cyclopropanecarboxylate is sourced from PubChem (CID 70364825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).