methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate

C30H39ClN2O8S — CID 70036052

IUPACmethyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)C[C@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)CO)C1=O
InChIInChI=1S/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/t21-,24-,26+/m1/s1
InChIKeyRJHTUXNHPHCKHE-QQSVUBKYSA-N
MW623.17 g/mol
LogP4.00
Rot. Bonds13

About methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate

methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate (PubChem CID 70036052) has the molecular formula C30H39ClN2O8S and a molecular weight of 623.17 g/mol. Its IUPAC name is methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
PubChem CID70036052
Molecular FormulaC30H39ClN2O8S
Molecular Weight623.17 g/mol
Exact Mass622.21
IUPAC Namemethyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@@H](CCSC)NC(=O)C[C@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)CO)C1=O
InChIInChI=1S/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/t21-,24-,26+/m1/s1
InChIKeyRJHTUXNHPHCKHE-QQSVUBKYSA-N
XLogP4.00
TPSA123.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.17
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2R)-2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylpentanoate
CID 70033771
2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid
CID 59060632
3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid
CID 10122167
3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
CID 10304221
ethyl 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate
CID 142659463
2-[2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]furan-3-carboxylic acid
CID 10145663
actinium;3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 59060664
3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid
CID 142659468
[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
1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 10460991

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate (CID 70036052) is methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate is COC(=O)[C@@H](CCSC)NC(=O)C[C@H]1O[C@@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)CO)C1=O.
What is the InChIKey of methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate?
The InChIKey is RJHTUXNHPHCKHE-QQSVUBKYSA-N. The full InChI is InChI=1S/C30H39ClN2O8S/c1-30(2,17-34)16-33-22-11-10-18(31)14-20(22)26(19-8-7-9-23(38-3)27(19)39-4)41-24(28(33)36)15-25(35)32-21(12-13-42-6)29(37)40-5/h7-11,14,21,24,26,34H,12-13,15-17H2,1-6H3,(H,32,35)/t21-,24-,26+/m1/s1.
What are the key properties of methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate?
methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate has a molecular weight of 623.17 g/mol, XLogP of 4.00, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 70036052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).