ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate

C40H45ClN2O11 — CID 70034915

IUPACethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate
SMILESCCCOc1c(C(=O)OCC)oc2ccc(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)COC(C)=O)C3=O)cc12
InChIInChI=1S/C40H45ClN2O11/c1-8-17-51-36-28-19-25(14-16-30(28)53-37(36)39(47)50-9-2)42-33(45)20-32-38(46)43(21-40(4,5)22-52-23(3)44)29-15-13-24(41)18-27(29)34(54-32)26-11-10-12-31(48-6)35(26)49-7/h10-16,18-19,32,34H,8-9,17,20-22H2,1-7H3,(H,42,45)/t32-,34-/m1/s1
InChIKeyHFYXAYNBDPGMEL-ZFEZZJPFSA-N
MW765.26 g/mol
LogP7.51
Rot. Bonds15

About ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate

ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate (PubChem CID 70034915) has the molecular formula C40H45ClN2O11 and a molecular weight of 765.26 g/mol. Its IUPAC name is ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate
PubChem CID70034915
Molecular FormulaC40H45ClN2O11
Molecular Weight765.26 g/mol
Exact Mass764.27
IUPAC Nameethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate
SMILESCCCOc1c(C(=O)OCC)oc2ccc(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)COC(C)=O)C3=O)cc12
InChIInChI=1S/C40H45ClN2O11/c1-8-17-51-36-28-19-25(14-16-30(28)53-37(36)39(47)50-9-2)42-33(45)20-32-38(46)43(21-40(4,5)22-52-23(3)44)29-15-13-24(41)18-27(29)34(54-32)26-11-10-12-31(48-6)35(26)49-7/h10-16,18-19,32,34H,8-9,17,20-22H2,1-7H3,(H,42,45)/t32-,34-/m1/s1
InChIKeyHFYXAYNBDPGMEL-ZFEZZJPFSA-N
XLogP7.51
TPSA152.07 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate
CID 70034886
ethyl 3-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]propanoate
CID 69273390
ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-propyl-1-benzofuran-2-carboxylate
CID 70035687
[3-[3-[2-(butylsulfonylamino)-2-oxoethyl]-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-1-yl]-2,2-dimethylpropyl] acetate
CID 10189599
3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
CID 70037392
ethyl 5-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxyphenyl]pentanoate
CID 70036577
ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2H-1,3-thiazole-5-carboxylate
CID 70036509
methyl 2-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxyphenyl]-2-methylpropanoate
CID 70035562
3-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-methylphenyl]propanoic acid
CID 10122660
2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 86587815
methyl 4-[3-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methoxyphenyl]butanoate
CID 70036481
ethyl 2-[2-[[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]methyl]-1,3-oxazol-5-yl]acetate
CID 86623241

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate (CID 70034915) is ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate is CCCOc1c(C(=O)OCC)oc2ccc(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)COC(C)=O)C3=O)cc12.
What is the InChIKey of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate?
The InChIKey is HFYXAYNBDPGMEL-ZFEZZJPFSA-N. The full InChI is InChI=1S/C40H45ClN2O11/c1-8-17-51-36-28-19-25(14-16-30(28)53-37(36)39(47)50-9-2)42-33(45)20-32-38(46)43(21-40(4,5)22-52-23(3)44)29-15-13-24(41)18-27(29)34(54-32)26-11-10-12-31(48-6)35(26)49-7/h10-16,18-19,32,34H,8-9,17,20-22H2,1-7H3,(H,42,45)/t32-,34-/m1/s1.
What are the key properties of ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate?
ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate has a molecular weight of 765.26 g/mol, XLogP of 7.51, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-3-propoxy-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70034915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).