3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

C26H29FN2O5 — CID 10139965

IUPAC3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C26H29FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-10,16,19-20H,11-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1
InChIKeyDVRYHPQIRJPPDX-XJDOXCRVSA-N
MW468.53 g/mol
LogP3.61
Rot. Bonds9

About 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid

3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (PubChem CID 10139965) has the molecular formula C26H29FN2O5 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
PubChem CID10139965
Molecular FormulaC26H29FN2O5
Molecular Weight468.53 g/mol
Exact Mass468.21
IUPAC Name3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid
SMILESCC(C)[C@H](CC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF
InChIInChI=1S/C26H29FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-10,16,19-20H,11-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1
InChIKeyDVRYHPQIRJPPDX-XJDOXCRVSA-N
XLogP3.61
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The IUPAC name of 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid (CID 10139965) is 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid.
What is the SMILES notation for 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The canonical SMILES for 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is CC(C)[C@H](CC(=O)N1c2ccccc2CCc2ccccc21)C(=O)NC(CC(=O)O)C(=O)CF.
What is the InChIKey of 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
The InChIKey is DVRYHPQIRJPPDX-XJDOXCRVSA-N. The full InChI is InChI=1S/C26H29FN2O5/c1-16(2)19(26(34)28-20(14-25(32)33)23(30)15-27)13-24(31)29-21-9-5-3-7-17(21)11-12-18-8-4-6-10-22(18)29/h3-10,16,19-20H,11-15H2,1-2H3,(H,28,34)(H,32,33)/t19-,20?/m0/s1.
What are the key properties of 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid?
3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid has a molecular weight of 468.53 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-oxo-2-propan-2-ylbutanoyl]amino]-5-fluoro-4-oxopentanoic acid is sourced from PubChem (CID 10139965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).