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

C40H49ClN2O10 — CID 70036577

IUPACethyl 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
SMILESCCOC(=O)CCCCc1ccc(OC)c(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1
InChIInChI=1S/C40H49ClN2O10/c1-8-51-36(46)15-10-9-12-26-16-19-32(48-5)30(20-26)42-35(45)22-34-39(47)43(23-40(3,4)24-52-25(2)44)31-18-17-27(41)21-29(31)37(53-34)28-13-11-14-33(49-6)38(28)50-7/h11,13-14,16-21,34,37H,8-10,12,15,22-24H2,1-7H3,(H,42,45)/t34-,37-/m1/s1
InChIKeyTWJPGRBHHYMPSI-ZLHGTEGGSA-N
MW753.29 g/mol
LogP7.08
Rot. Bonds17

About 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

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 (PubChem CID 70036577) has the molecular formula C40H49ClN2O10 and a molecular weight of 753.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID70036577
Molecular FormulaC40H49ClN2O10
Molecular Weight753.29 g/mol
Exact Mass752.31
IUPAC Nameethyl 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
SMILESCCOC(=O)CCCCc1ccc(OC)c(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1
InChIInChI=1S/C40H49ClN2O10/c1-8-51-36(46)15-10-9-12-26-16-19-32(48-5)30(20-26)42-35(45)22-34-39(47)43(23-40(3,4)24-52-25(2)44)31-18-17-27(41)21-29(31)37(53-34)28-13-11-14-33(49-6)38(28)50-7/h11,13-14,16-21,34,37H,8-10,12,15,22-24H2,1-7H3,(H,42,45)/t34-,37-/m1/s1
InChIKeyTWJPGRBHHYMPSI-ZLHGTEGGSA-N
XLogP7.08
TPSA138.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.29
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCCc1ccc(OC)c(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1.
What is the InChIKey of 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?
The InChIKey is TWJPGRBHHYMPSI-ZLHGTEGGSA-N. The full InChI is InChI=1S/C40H49ClN2O10/c1-8-51-36(46)15-10-9-12-26-16-19-32(48-5)30(20-26)42-35(45)22-34-39(47)43(23-40(3,4)24-52-25(2)44)31-18-17-27(41)21-29(31)37(53-34)28-13-11-14-33(49-6)38(28)50-7/h11,13-14,16-21,34,37H,8-10,12,15,22-24H2,1-7H3,(H,42,45)/t34-,37-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 753.29 g/mol, XLogP of 7.08, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70036577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).