2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid

C21H29N3O6 — CID 54358186

IUPAC2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(CCCC2CCNCC2)C(=O)O)COc2ccccc21
InChIInChI=1S/C21H29N3O6/c25-19(26)12-24-17-6-1-2-7-18(17)30-13-16(20(24)27)23-15(21(28)29)5-3-4-14-8-10-22-11-9-14/h1-2,6-7,14-16,22-23H,3-5,8-13H2,(H,25,26)(H,28,29)/t15?,16-/m0/s1
InChIKeyUKPMMPCFCWQNHO-LYKKTTPLSA-N
MW419.48 g/mol
LogP1.08
Rot. Bonds9

About 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid

2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid (PubChem CID 54358186) has the molecular formula C21H29N3O6 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid.

Molecular Properties

Compound Name2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid
PubChem CID54358186
Molecular FormulaC21H29N3O6
Molecular Weight419.48 g/mol
Exact Mass419.21
IUPAC Name2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid
SMILESO=C(O)CN1C(=O)[C@@H](NC(CCCC2CCNCC2)C(=O)O)COc2ccccc21
InChIInChI=1S/C21H29N3O6/c25-19(26)12-24-17-6-1-2-7-18(17)30-13-16(20(24)27)23-15(21(28)29)5-3-4-14-8-10-22-11-9-14/h1-2,6-7,14-16,22-23H,3-5,8-13H2,(H,25,26)(H,28,29)/t15?,16-/m0/s1
InChIKeyUKPMMPCFCWQNHO-LYKKTTPLSA-N
XLogP1.08
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(3S)-3-[(1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54188688
2-[3-[[(2S)-1-ethoxy-1-oxo-6-piperidin-4-ylhexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70045152
5-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]pentanoic acid
CID 54091582
6-amino-2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]hexanoic acid
CID 54551262
(2S)-8-amino-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]octanoic acid
CID 70044349
2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid
CID 54156724
2-[(3S)-3-[(4-cycloheptyl-1-ethoxy-1-oxobutan-2-yl)amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54355071
2-[(3S)-3-[[(2S)-1-ethoxy-4-(oxan-4-yl)-1-oxobutan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 54172920
2-[3-[[(2S)-6-(1-benzoylpiperidin-4-yl)-1-ethoxy-1-oxohexan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid
CID 70047457
(2S)-2-[[(3S)-5-[(4-tert-butylphenyl)methyl]-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-4-cyclohexylbutanoic acid
CID 22870546
(2S)-2-[[5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-6-[4-(2-methoxyphenyl)piperazin-1-yl]hexanoic acid
CID 70047513
2-[(3S)-3-[[(2S)-10-amino-1-methoxy-1-oxodecan-2-yl]amino]-4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl]acetic acid;dihydrochloride
CID 70426545

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid?
The IUPAC name of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid (CID 54358186) is 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid.
What is the SMILES notation for 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid?
The canonical SMILES for 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid is O=C(O)CN1C(=O)[C@@H](NC(CCCC2CCNCC2)C(=O)O)COc2ccccc21.
What is the InChIKey of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid?
The InChIKey is UKPMMPCFCWQNHO-LYKKTTPLSA-N. The full InChI is InChI=1S/C21H29N3O6/c25-19(26)12-24-17-6-1-2-7-18(17)30-13-16(20(24)27)23-15(21(28)29)5-3-4-14-8-10-22-11-9-14/h1-2,6-7,14-16,22-23H,3-5,8-13H2,(H,25,26)(H,28,29)/t15?,16-/m0/s1.
What are the key properties of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid?
2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid has a molecular weight of 419.48 g/mol, XLogP of 1.08, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-5-piperidin-4-ylpentanoic acid is sourced from PubChem (CID 54358186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).