2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

C23H25ClN2O6 — CID 70046543

IUPAC2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccc(Cl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O6/c1-2-31-23(30)17(10-8-15-6-4-3-5-7-15)25-18-14-32-20-11-9-16(24)12-19(20)26(22(18)29)13-21(27)28/h3-7,9,11-12,17-18,25H,2,8,10,13-14H2,1H3,(H,27,28)/t17-,18?/m0/s1
InChIKeyJAMLIFPCMAZJQD-ZENAZSQFSA-N
MW460.91 g/mol
LogP2.67
Rot. Bonds9

About 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid

2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (PubChem CID 70046543) has the molecular formula C23H25ClN2O6 and a molecular weight of 460.91 g/mol. Its IUPAC name is 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
PubChem CID70046543
Molecular FormulaC23H25ClN2O6
Molecular Weight460.91 g/mol
Exact Mass460.14
IUPAC Name2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
SMILESCCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccc(Cl)cc2N(CC(=O)O)C1=O
InChIInChI=1S/C23H25ClN2O6/c1-2-31-23(30)17(10-8-15-6-4-3-5-7-15)25-18-14-32-20-11-9-16(24)12-19(20)26(22(18)29)13-21(27)28/h3-7,9,11-12,17-18,25H,2,8,10,13-14H2,1H3,(H,27,28)/t17-,18?/m0/s1
InChIKeyJAMLIFPCMAZJQD-ZENAZSQFSA-N
XLogP2.67
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The IUPAC name of 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid (CID 70046543) is 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is CCOC(=O)[C@H](CCc1ccccc1)NC1COc2ccc(Cl)cc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
The InChIKey is JAMLIFPCMAZJQD-ZENAZSQFSA-N. The full InChI is InChI=1S/C23H25ClN2O6/c1-2-31-23(30)17(10-8-15-6-4-3-5-7-15)25-18-14-32-20-11-9-16(24)12-19(20)26(22(18)29)13-21(27)28/h3-7,9,11-12,17-18,25H,2,8,10,13-14H2,1H3,(H,27,28)/t17-,18?/m0/s1.
What are the key properties of 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid?
2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid has a molecular weight of 460.91 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid is sourced from PubChem (CID 70046543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).