2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid

C27H43N3O6 — CID 54156724

IUPAC2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid
SMILESCCCCN(CCCC)CCCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C27H43N3O6/c1-3-5-16-29(17-6-4-2)18-12-8-7-9-13-21(27(34)35)28-22-20-36-24-15-11-10-14-23(24)30(26(22)33)19-25(31)32/h10-11,14-15,21-22,28H,3-9,12-13,16-20H2,1-2H3,(H,31,32)(H,34,35)/t21?,22-/m0/s1
InChIKeyOLPINLNDSGTKDD-KEKNWZKVSA-N
MW505.66 g/mol
LogP3.76
Rot. Bonds18

About 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid

2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid (PubChem CID 54156724) has the molecular formula C27H43N3O6 and a molecular weight of 505.66 g/mol. Its IUPAC name is 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid.

Molecular Properties

Compound Name2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid
PubChem CID54156724
Molecular FormulaC27H43N3O6
Molecular Weight505.66 g/mol
Exact Mass505.32
IUPAC Name2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid
SMILESCCCCN(CCCC)CCCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIInChI=1S/C27H43N3O6/c1-3-5-16-29(17-6-4-2)18-12-8-7-9-13-21(27(34)35)28-22-20-36-24-15-11-10-14-23(24)30(26(22)33)19-25(31)32/h10-11,14-15,21-22,28H,3-9,12-13,16-20H2,1-2H3,(H,31,32)(H,34,35)/t21?,22-/m0/s1
InChIKeyOLPINLNDSGTKDD-KEKNWZKVSA-N
XLogP3.76
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid?
The IUPAC name of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid (CID 54156724) is 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid.
What is the SMILES notation for 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid?
The canonical SMILES for 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid is CCCCN(CCCC)CCCCCCC(N[C@H]1COc2ccccc2N(CC(=O)O)C1=O)C(=O)O.
What is the InChIKey of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid?
The InChIKey is OLPINLNDSGTKDD-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H43N3O6/c1-3-5-16-29(17-6-4-2)18-12-8-7-9-13-21(27(34)35)28-22-20-36-24-15-11-10-14-23(24)30(26(22)33)19-25(31)32/h10-11,14-15,21-22,28H,3-9,12-13,16-20H2,1-2H3,(H,31,32)(H,34,35)/t21?,22-/m0/s1.
What are the key properties of 2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid?
2-[[(3S)-5-(carboxymethyl)-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]amino]-8-(dibutylamino)octanoic acid has a molecular weight of 505.66 g/mol, XLogP of 3.76, 18 rotatable bonds, 3 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]-8-(dibutylamino)octanoic acid is sourced from PubChem (CID 54156724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).