2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid

C24H32N4O5 — CID 10027075

IUPAC2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)N1CCCC(C(=O)N[C@H]2CCCCN(CC(=O)O)C2=O)N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C24H32N4O5/c1-15(2)27-13-7-11-19(28-22(27)16-8-3-4-9-17(16)23(28)32)21(31)25-18-10-5-6-12-26(24(18)33)14-20(29)30/h3-4,8-9,15,18-19,22H,5-7,10-14H2,1-2H3,(H,25,31)(H,29,30)/t18-,19?,22+/m0/s1
InChIKeyAYBBRQGAELUIMK-RAOLVUDRSA-N
MW456.54 g/mol
LogP1.60
Rot. Bonds5

About 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid

2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid (PubChem CID 10027075) has the molecular formula C24H32N4O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid
PubChem CID10027075
Molecular FormulaC24H32N4O5
Molecular Weight456.54 g/mol
Exact Mass456.24
IUPAC Name2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid
SMILESCC(C)N1CCCC(C(=O)N[C@H]2CCCCN(CC(=O)O)C2=O)N2C(=O)c3ccccc3[C@H]12
InChIInChI=1S/C24H32N4O5/c1-15(2)27-13-7-11-19(28-22(27)16-8-3-4-9-17(16)23(28)32)21(31)25-18-10-5-6-12-26(24(18)33)14-20(29)30/h3-4,8-9,15,18-19,22H,5-7,10-14H2,1-2H3,(H,25,31)(H,29,30)/t18-,19?,22+/m0/s1
InChIKeyAYBBRQGAELUIMK-RAOLVUDRSA-N
XLogP1.60
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid?
The IUPAC name of 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid (CID 10027075) is 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid?
The canonical SMILES for 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid is CC(C)N1CCCC(C(=O)N[C@H]2CCCCN(CC(=O)O)C2=O)N2C(=O)c3ccccc3[C@H]12.
What is the InChIKey of 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid?
The InChIKey is AYBBRQGAELUIMK-RAOLVUDRSA-N. The full InChI is InChI=1S/C24H32N4O5/c1-15(2)27-13-7-11-19(28-22(27)16-8-3-4-9-17(16)23(28)32)21(31)25-18-10-5-6-12-26(24(18)33)14-20(29)30/h3-4,8-9,15,18-19,22H,5-7,10-14H2,1-2H3,(H,25,31)(H,29,30)/t18-,19?,22+/m0/s1.
What are the key properties of 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid?
2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid has a molecular weight of 456.54 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[[(11bR)-7-oxo-1-propan-2-yl-3,4,5,11b-tetrahydro-2H-[1,3]diazepino[2,1-a]isoindole-5-carbonyl]amino]-2-oxoazepan-1-yl]acetic acid is sourced from PubChem (CID 10027075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).